http://scholar.google.com/citations?hl=en&user=95SvbM8AAAAJ
1.
Chipara, A. C.; Tsafack, T.; Owuor, P. S.; Yeon, J.; Junkermeier, C. E.; van Duin, A. C. T.; Bhowmick, S.; Asif, S. A. S.; Radhakrishnan, S.; Park, J. H.; Brunetto, G.; Kaipparettu, B. A.; Galvão, D. S.; Chipara, M.; Lou, J.; Tsang, H. H.; Dubey, M.; Vajtai, R.; Tiwary, C. S.; Ajayan, P. M.
Underwater Adhesive using Solid–liquid Polymer Mixes Journal Article
Em: Materials Today Chemistry, vol. 9, pp. 149-157, 2018.
@article{Chipara2018,
title = {Underwater Adhesive using Solid–liquid Polymer Mixes},
author = {A.C. Chipara and T. Tsafack and P.S. Owuor and J. Yeon and C.E. Junkermeier and A.C.T. van Duin and S. Bhowmick and S.A.S. Asif and S. Radhakrishnan and J.H. Park and G. Brunetto and B.A. Kaipparettu and D.S. Galvão and M. Chipara and J. Lou and H.H. Tsang and M. Dubey and R. Vajtai and C.S. Tiwary and P.M. Ajayan},
url = {https://www.sciencedirect.com/science/article/pii/S2468519418301423#appsec1},
doi = {10.1016/j.mtchem.2018.07.002},
year = {2018},
date = {2018-08-08},
journal = {Materials Today Chemistry},
volume = {9},
pages = {149-157},
abstract = {Instantaneous adhesion between different materials is a requirement for several applications ranging from electronics to biomedicine. Approaches such as surface patterning, chemical cross-linking, surface modification, and chemical synthesis have been adopted to generate temporary adhesion between various materials and surfaces. Because of the lack of curing times, temporary adhesives are instantaneous, a useful property for specific applications that need quick bonding. However, to this day, temporary adhesives have been mainly demonstrated under dry conditions and do not work well in submerged or humid environments. Furthermore, most rely on chemical bonds resulting from strong interactions with the substrate such as acrylate based. This work demonstrates the synthesis of a universal amphibious adhesive solely by combining solid polytetrafluoroethylene (PTFE) and liquid polydimethylsiloxane (PDMS) polymers. While the dipole-dipole interactions are induced by a large electronegativity difference between fluorine atoms in PTFE and hydrogen atoms in PDMS, strong surface wetting allows the proposed adhesive to fully coat both substrates and PTFE particles, thereby maximizing the interfacial chemistry. The two-phase solid–liquid polymer system displays adhesive characteristics applicable both in air and water, and enables joining of a wide range of similar and dissimilar materials (glasses, metals, ceramics, papers, and biomaterials). The adhesive exhibits excellent mechanical properties for the joints between various surfaces as observed in lap shear testing, T-peel testing, and tensile testing. The proposed biocompatible adhesive can also be reused multiple times in different dry and wet environments. Additionally, we have developed a new reactive force field parameterization and used it in our molecular dynamics simulations to validate the adhesive nature of the mixed polymer system with different surfaces. This simple amphibious adhesive could meet the need for a universal glue that performs well with a number of materials for a wide range of conditions.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Instantaneous adhesion between different materials is a requirement for several applications ranging from electronics to biomedicine. Approaches such as surface patterning, chemical cross-linking, surface modification, and chemical synthesis have been adopted to generate temporary adhesion between various materials and surfaces. Because of the lack of curing times, temporary adhesives are instantaneous, a useful property for specific applications that need quick bonding. However, to this day, temporary adhesives have been mainly demonstrated under dry conditions and do not work well in submerged or humid environments. Furthermore, most rely on chemical bonds resulting from strong interactions with the substrate such as acrylate based. This work demonstrates the synthesis of a universal amphibious adhesive solely by combining solid polytetrafluoroethylene (PTFE) and liquid polydimethylsiloxane (PDMS) polymers. While the dipole-dipole interactions are induced by a large electronegativity difference between fluorine atoms in PTFE and hydrogen atoms in PDMS, strong surface wetting allows the proposed adhesive to fully coat both substrates and PTFE particles, thereby maximizing the interfacial chemistry. The two-phase solid–liquid polymer system displays adhesive characteristics applicable both in air and water, and enables joining of a wide range of similar and dissimilar materials (glasses, metals, ceramics, papers, and biomaterials). The adhesive exhibits excellent mechanical properties for the joints between various surfaces as observed in lap shear testing, T-peel testing, and tensile testing. The proposed biocompatible adhesive can also be reused multiple times in different dry and wet environments. Additionally, we have developed a new reactive force field parameterization and used it in our molecular dynamics simulations to validate the adhesive nature of the mixed polymer system with different surfaces. This simple amphibious adhesive could meet the need for a universal glue that performs well with a number of materials for a wide range of conditions.
2.
Zink, Stefan; Moura, Francisco Alirio; da Silva Autreto, Pedro Alves; Galvão, Douglas Soares; Mizaikoff, Boris
Efficient prediction of suitable functional monomers for molecular imprinting via local density of states calculations Journal Article
Em: Physical Chemistry Chemical Physics, vol. 20, pp. 13153–13158, 2018.
@article{Zink2018,
title = {Efficient prediction of suitable functional monomers for molecular imprinting via local density of states calculations},
author = {Stefan Zink and Francisco Alirio Moura and Pedro Alves da Silva Autreto and Douglas Soares Galvão and Boris Mizaikoff},
url = {http://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp08283e/unauth#!divAbstract},
doi = {10.1039/C7CP08283E},
year = {2018},
date = {2018-02-15},
journal = {Physical Chemistry Chemical Physics},
volume = {20},
pages = {13153--13158},
abstract = {Synthetic molecular recognition materials, such as molecularly imprinted polymers (MIPs) are of increasing importance in biotechnology and analytical chemistry, as they are able to selectively bind their respective template. However, due to their specificity, each MIP has to be individually designed for the desired target leading to a molecularly tailored synthesis strategy. While trial-and-error remains the common approach for selecting suitable functional monomers (FM), the study herein introduces a radical new approach towards rationally designing MIPs by rapidly screening suitable functional monomers based on local density of states (LDOS) calculations in a technique known as Electronic Indices Methodology (EIM). An EIM-based method of classification of FMs according to their suitability for imprinting was developed. Starting from a training set of nine different functional monomers, the prediction of suitability of four functional monomers was possible. These predictions were subsequently experimentally confirmed.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Synthetic molecular recognition materials, such as molecularly imprinted polymers (MIPs) are of increasing importance in biotechnology and analytical chemistry, as they are able to selectively bind their respective template. However, due to their specificity, each MIP has to be individually designed for the desired target leading to a molecularly tailored synthesis strategy. While trial-and-error remains the common approach for selecting suitable functional monomers (FM), the study herein introduces a radical new approach towards rationally designing MIPs by rapidly screening suitable functional monomers based on local density of states (LDOS) calculations in a technique known as Electronic Indices Methodology (EIM). An EIM-based method of classification of FMs according to their suitability for imprinting was developed. Starting from a training set of nine different functional monomers, the prediction of suitability of four functional monomers was possible. These predictions were subsequently experimentally confirmed.
3.
Owuor, Peter; Chaudhary, Varun; Woellner, Cristiano F; Ramanujan, R V; Stender, Anthony S; Soto, Matias; Ozden, Sehmus; Barrera, Enrique; Vajtai, Robert; Galvao, Douglas; Lou, Jun; Sharma, V; Ajayan, Pulickel M
High Stiffness Polymer Composite with Tunable Transparency Journal Article
Em: Materials Today, vol. 21, não 5, pp. 475-482, 2018.
@article{Owuor2018,
title = {High Stiffness Polymer Composite with Tunable Transparency},
author = {Peter Owuor and Varun Chaudhary and Cristiano F Woellner and R V Ramanujan and Anthony S Stender and Matias Soto and Sehmus Ozden and Enrique Barrera and Robert Vajtai and Douglas Galvao and Jun Lou and V Sharma and Pulickel M Ajayan
},
url = {https://www.sciencedirect.com/science/article/pii/S1369702117306867},
doi = {10.1016/j.mattod.2017.12.004},
year = {2018},
date = {2018-01-12},
journal = {Materials Today},
volume = {21},
number = {5},
pages = {475-482},
abstract = {Biological materials are multifunctional performing more than one function in a perfect synergy. These materials are built from fairly simple and limited components at ambient conditions. Such judicious designs have proven elusive for synthetic materials. Here, we demonstrate a multifunctional phase change (pc) composite from simple building blocks, which exhibits high stiffness and optical transmittance control. We show an increase of more than one order of magnitude in stiffness when we embed paraffin wax spheres into an elastomer matrix, polydimethylsiloxane (PDMS) in a dynamic compression test. High stiffness is mainly influenced by presence of microcrystals within the wax. We further show fast temperature-controlled optical switching of the composite for an unlimited number of cycles without any noticeable mechanical degradation. Through experimental and finite element method, we show high energy absorption capability of pc-composite. Based on these properties, the pc- composite could be used as an effective coating on glasses for cars and windows. This simple approach to multi-functionality is exciting and could pave way for designs of other multifunctional materials at the macro-scale.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Biological materials are multifunctional performing more than one function in a perfect synergy. These materials are built from fairly simple and limited components at ambient conditions. Such judicious designs have proven elusive for synthetic materials. Here, we demonstrate a multifunctional phase change (pc) composite from simple building blocks, which exhibits high stiffness and optical transmittance control. We show an increase of more than one order of magnitude in stiffness when we embed paraffin wax spheres into an elastomer matrix, polydimethylsiloxane (PDMS) in a dynamic compression test. High stiffness is mainly influenced by presence of microcrystals within the wax. We further show fast temperature-controlled optical switching of the composite for an unlimited number of cycles without any noticeable mechanical degradation. Through experimental and finite element method, we show high energy absorption capability of pc-composite. Based on these properties, the pc- composite could be used as an effective coating on glasses for cars and windows. This simple approach to multi-functionality is exciting and could pave way for designs of other multifunctional materials at the macro-scale.
4.
Konstantinova, Elena; Camilo Jr, Alexandre; Barone, Paulo MVB; Dantas, Socrates O; Galvao, Douglas S
Some electronic properties of saturated and unsaturated cubane oligomers using DFT-based calculations Journal Article
Em: Journal of Molecular Structure: THEOCHEM, vol. 868, não 1, pp. 37–41, 2008.
@article{konstantinova2008some,
title = {Some electronic properties of saturated and unsaturated cubane oligomers using DFT-based calculations},
author = {Konstantinova, Elena and Camilo Jr, Alexandre and Barone, Paulo MVB and Dantas, Socrates O and Galvao, Douglas S},
url = {http://www.sciencedirect.com/science/article/pii/S016612800800448X},
year = {2008},
date = {2008-01-01},
journal = {Journal of Molecular Structure: THEOCHEM},
volume = {868},
number = {1},
pages = {37--41},
publisher = {Elsevier},
abstract = {Cubanes and cubane-based molecular structures attract considerable interest as structural units which represent a new class of materials with remarkable properties. These structures are potentially useful for a variety of industrial applications and, for this reason, deserve detailed study. One of the options is to use cubane-based structures to synthesize a new class of conducting polymers with small energy band gap. In the present work we use the DFT-based methods to perform geometrical optimization and obtain some electronic properties for cubane, cubatriene, saturated and unsaturated oligomers containing different number of cubane and cubatriene building units. Our results indicate that the energy difference between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) manifests a small decrease with the growing units number for saturated or unsaturated oligomers. This energy difference is strongly dependent on the presence of hydrogen atoms and is greater for unsaturated structures.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Cubanes and cubane-based molecular structures attract considerable interest as structural units which represent a new class of materials with remarkable properties. These structures are potentially useful for a variety of industrial applications and, for this reason, deserve detailed study. One of the options is to use cubane-based structures to synthesize a new class of conducting polymers with small energy band gap. In the present work we use the DFT-based methods to perform geometrical optimization and obtain some electronic properties for cubane, cubatriene, saturated and unsaturated oligomers containing different number of cubane and cubatriene building units. Our results indicate that the energy difference between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) manifests a small decrease with the growing units number for saturated or unsaturated oligomers. This energy difference is strongly dependent on the presence of hydrogen atoms and is greater for unsaturated structures.
2018
4.
Chipara, A. C.; Tsafack, T.; Owuor, P. S.; Yeon, J.; Junkermeier, C. E.; van Duin, A. C. T.; Bhowmick, S.; Asif, S. A. S.; Radhakrishnan, S.; Park, J. H.; Brunetto, G.; Kaipparettu, B. A.; Galvão, D. S.; Chipara, M.; Lou, J.; Tsang, H. H.; Dubey, M.; Vajtai, R.; Tiwary, C. S.; Ajayan, P. M.
Underwater Adhesive using Solid–liquid Polymer Mixes Journal Article
Em: Materials Today Chemistry, vol. 9, pp. 149-157, 2018.
Resumo | Links | BibTeX | Tags: Adhesives, DFT, Molecular Dynamics, Polymer
@article{Chipara2018,
title = {Underwater Adhesive using Solid–liquid Polymer Mixes},
author = {A.C. Chipara and T. Tsafack and P.S. Owuor and J. Yeon and C.E. Junkermeier and A.C.T. van Duin and S. Bhowmick and S.A.S. Asif and S. Radhakrishnan and J.H. Park and G. Brunetto and B.A. Kaipparettu and D.S. Galvão and M. Chipara and J. Lou and H.H. Tsang and M. Dubey and R. Vajtai and C.S. Tiwary and P.M. Ajayan},
url = {https://www.sciencedirect.com/science/article/pii/S2468519418301423#appsec1},
doi = {10.1016/j.mtchem.2018.07.002},
year = {2018},
date = {2018-08-08},
journal = {Materials Today Chemistry},
volume = {9},
pages = {149-157},
abstract = {Instantaneous adhesion between different materials is a requirement for several applications ranging from electronics to biomedicine. Approaches such as surface patterning, chemical cross-linking, surface modification, and chemical synthesis have been adopted to generate temporary adhesion between various materials and surfaces. Because of the lack of curing times, temporary adhesives are instantaneous, a useful property for specific applications that need quick bonding. However, to this day, temporary adhesives have been mainly demonstrated under dry conditions and do not work well in submerged or humid environments. Furthermore, most rely on chemical bonds resulting from strong interactions with the substrate such as acrylate based. This work demonstrates the synthesis of a universal amphibious adhesive solely by combining solid polytetrafluoroethylene (PTFE) and liquid polydimethylsiloxane (PDMS) polymers. While the dipole-dipole interactions are induced by a large electronegativity difference between fluorine atoms in PTFE and hydrogen atoms in PDMS, strong surface wetting allows the proposed adhesive to fully coat both substrates and PTFE particles, thereby maximizing the interfacial chemistry. The two-phase solid–liquid polymer system displays adhesive characteristics applicable both in air and water, and enables joining of a wide range of similar and dissimilar materials (glasses, metals, ceramics, papers, and biomaterials). The adhesive exhibits excellent mechanical properties for the joints between various surfaces as observed in lap shear testing, T-peel testing, and tensile testing. The proposed biocompatible adhesive can also be reused multiple times in different dry and wet environments. Additionally, we have developed a new reactive force field parameterization and used it in our molecular dynamics simulations to validate the adhesive nature of the mixed polymer system with different surfaces. This simple amphibious adhesive could meet the need for a universal glue that performs well with a number of materials for a wide range of conditions.},
keywords = {Adhesives, DFT, Molecular Dynamics, Polymer},
pubstate = {published},
tppubtype = {article}
}
Instantaneous adhesion between different materials is a requirement for several applications ranging from electronics to biomedicine. Approaches such as surface patterning, chemical cross-linking, surface modification, and chemical synthesis have been adopted to generate temporary adhesion between various materials and surfaces. Because of the lack of curing times, temporary adhesives are instantaneous, a useful property for specific applications that need quick bonding. However, to this day, temporary adhesives have been mainly demonstrated under dry conditions and do not work well in submerged or humid environments. Furthermore, most rely on chemical bonds resulting from strong interactions with the substrate such as acrylate based. This work demonstrates the synthesis of a universal amphibious adhesive solely by combining solid polytetrafluoroethylene (PTFE) and liquid polydimethylsiloxane (PDMS) polymers. While the dipole-dipole interactions are induced by a large electronegativity difference between fluorine atoms in PTFE and hydrogen atoms in PDMS, strong surface wetting allows the proposed adhesive to fully coat both substrates and PTFE particles, thereby maximizing the interfacial chemistry. The two-phase solid–liquid polymer system displays adhesive characteristics applicable both in air and water, and enables joining of a wide range of similar and dissimilar materials (glasses, metals, ceramics, papers, and biomaterials). The adhesive exhibits excellent mechanical properties for the joints between various surfaces as observed in lap shear testing, T-peel testing, and tensile testing. The proposed biocompatible adhesive can also be reused multiple times in different dry and wet environments. Additionally, we have developed a new reactive force field parameterization and used it in our molecular dynamics simulations to validate the adhesive nature of the mixed polymer system with different surfaces. This simple amphibious adhesive could meet the need for a universal glue that performs well with a number of materials for a wide range of conditions.
3.
Zink, Stefan; Moura, Francisco Alirio; da Silva Autreto, Pedro Alves; Galvão, Douglas Soares; Mizaikoff, Boris
Efficient prediction of suitable functional monomers for molecular imprinting via local density of states calculations Journal Article
Em: Physical Chemistry Chemical Physics, vol. 20, pp. 13153–13158, 2018.
Resumo | Links | BibTeX | Tags: MIPs, Polymer, TIE
@article{Zink2018,
title = {Efficient prediction of suitable functional monomers for molecular imprinting via local density of states calculations},
author = {Stefan Zink and Francisco Alirio Moura and Pedro Alves da Silva Autreto and Douglas Soares Galvão and Boris Mizaikoff},
url = {http://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp08283e/unauth#!divAbstract},
doi = {10.1039/C7CP08283E},
year = {2018},
date = {2018-02-15},
journal = {Physical Chemistry Chemical Physics},
volume = {20},
pages = {13153--13158},
abstract = {Synthetic molecular recognition materials, such as molecularly imprinted polymers (MIPs) are of increasing importance in biotechnology and analytical chemistry, as they are able to selectively bind their respective template. However, due to their specificity, each MIP has to be individually designed for the desired target leading to a molecularly tailored synthesis strategy. While trial-and-error remains the common approach for selecting suitable functional monomers (FM), the study herein introduces a radical new approach towards rationally designing MIPs by rapidly screening suitable functional monomers based on local density of states (LDOS) calculations in a technique known as Electronic Indices Methodology (EIM). An EIM-based method of classification of FMs according to their suitability for imprinting was developed. Starting from a training set of nine different functional monomers, the prediction of suitability of four functional monomers was possible. These predictions were subsequently experimentally confirmed.},
keywords = {MIPs, Polymer, TIE},
pubstate = {published},
tppubtype = {article}
}
Synthetic molecular recognition materials, such as molecularly imprinted polymers (MIPs) are of increasing importance in biotechnology and analytical chemistry, as they are able to selectively bind their respective template. However, due to their specificity, each MIP has to be individually designed for the desired target leading to a molecularly tailored synthesis strategy. While trial-and-error remains the common approach for selecting suitable functional monomers (FM), the study herein introduces a radical new approach towards rationally designing MIPs by rapidly screening suitable functional monomers based on local density of states (LDOS) calculations in a technique known as Electronic Indices Methodology (EIM). An EIM-based method of classification of FMs according to their suitability for imprinting was developed. Starting from a training set of nine different functional monomers, the prediction of suitability of four functional monomers was possible. These predictions were subsequently experimentally confirmed.
2.
Owuor, Peter; Chaudhary, Varun; Woellner, Cristiano F; Ramanujan, R V; Stender, Anthony S; Soto, Matias; Ozden, Sehmus; Barrera, Enrique; Vajtai, Robert; Galvao, Douglas; Lou, Jun; Sharma, V; Ajayan, Pulickel M
High Stiffness Polymer Composite with Tunable Transparency Journal Article
Em: Materials Today, vol. 21, não 5, pp. 475-482, 2018.
Resumo | Links | BibTeX | Tags: Composites, Polymer
@article{Owuor2018,
title = {High Stiffness Polymer Composite with Tunable Transparency},
author = {Peter Owuor and Varun Chaudhary and Cristiano F Woellner and R V Ramanujan and Anthony S Stender and Matias Soto and Sehmus Ozden and Enrique Barrera and Robert Vajtai and Douglas Galvao and Jun Lou and V Sharma and Pulickel M Ajayan
},
url = {https://www.sciencedirect.com/science/article/pii/S1369702117306867},
doi = {10.1016/j.mattod.2017.12.004},
year = {2018},
date = {2018-01-12},
journal = {Materials Today},
volume = {21},
number = {5},
pages = {475-482},
abstract = {Biological materials are multifunctional performing more than one function in a perfect synergy. These materials are built from fairly simple and limited components at ambient conditions. Such judicious designs have proven elusive for synthetic materials. Here, we demonstrate a multifunctional phase change (pc) composite from simple building blocks, which exhibits high stiffness and optical transmittance control. We show an increase of more than one order of magnitude in stiffness when we embed paraffin wax spheres into an elastomer matrix, polydimethylsiloxane (PDMS) in a dynamic compression test. High stiffness is mainly influenced by presence of microcrystals within the wax. We further show fast temperature-controlled optical switching of the composite for an unlimited number of cycles without any noticeable mechanical degradation. Through experimental and finite element method, we show high energy absorption capability of pc-composite. Based on these properties, the pc- composite could be used as an effective coating on glasses for cars and windows. This simple approach to multi-functionality is exciting and could pave way for designs of other multifunctional materials at the macro-scale.},
keywords = {Composites, Polymer},
pubstate = {published},
tppubtype = {article}
}
Biological materials are multifunctional performing more than one function in a perfect synergy. These materials are built from fairly simple and limited components at ambient conditions. Such judicious designs have proven elusive for synthetic materials. Here, we demonstrate a multifunctional phase change (pc) composite from simple building blocks, which exhibits high stiffness and optical transmittance control. We show an increase of more than one order of magnitude in stiffness when we embed paraffin wax spheres into an elastomer matrix, polydimethylsiloxane (PDMS) in a dynamic compression test. High stiffness is mainly influenced by presence of microcrystals within the wax. We further show fast temperature-controlled optical switching of the composite for an unlimited number of cycles without any noticeable mechanical degradation. Through experimental and finite element method, we show high energy absorption capability of pc-composite. Based on these properties, the pc- composite could be used as an effective coating on glasses for cars and windows. This simple approach to multi-functionality is exciting and could pave way for designs of other multifunctional materials at the macro-scale.
2008
1.
Konstantinova, Elena; Camilo Jr, Alexandre; Barone, Paulo MVB; Dantas, Socrates O; Galvao, Douglas S
Some electronic properties of saturated and unsaturated cubane oligomers using DFT-based calculations Journal Article
Em: Journal of Molecular Structure: THEOCHEM, vol. 868, não 1, pp. 37–41, 2008.
Resumo | Links | BibTeX | Tags: Cubanes, DFT, Polymer
@article{konstantinova2008some,
title = {Some electronic properties of saturated and unsaturated cubane oligomers using DFT-based calculations},
author = {Konstantinova, Elena and Camilo Jr, Alexandre and Barone, Paulo MVB and Dantas, Socrates O and Galvao, Douglas S},
url = {http://www.sciencedirect.com/science/article/pii/S016612800800448X},
year = {2008},
date = {2008-01-01},
journal = {Journal of Molecular Structure: THEOCHEM},
volume = {868},
number = {1},
pages = {37--41},
publisher = {Elsevier},
abstract = {Cubanes and cubane-based molecular structures attract considerable interest as structural units which represent a new class of materials with remarkable properties. These structures are potentially useful for a variety of industrial applications and, for this reason, deserve detailed study. One of the options is to use cubane-based structures to synthesize a new class of conducting polymers with small energy band gap. In the present work we use the DFT-based methods to perform geometrical optimization and obtain some electronic properties for cubane, cubatriene, saturated and unsaturated oligomers containing different number of cubane and cubatriene building units. Our results indicate that the energy difference between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) manifests a small decrease with the growing units number for saturated or unsaturated oligomers. This energy difference is strongly dependent on the presence of hydrogen atoms and is greater for unsaturated structures.},
keywords = {Cubanes, DFT, Polymer},
pubstate = {published},
tppubtype = {article}
}
Cubanes and cubane-based molecular structures attract considerable interest as structural units which represent a new class of materials with remarkable properties. These structures are potentially useful for a variety of industrial applications and, for this reason, deserve detailed study. One of the options is to use cubane-based structures to synthesize a new class of conducting polymers with small energy band gap. In the present work we use the DFT-based methods to perform geometrical optimization and obtain some electronic properties for cubane, cubatriene, saturated and unsaturated oligomers containing different number of cubane and cubatriene building units. Our results indicate that the energy difference between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) manifests a small decrease with the growing units number for saturated or unsaturated oligomers. This energy difference is strongly dependent on the presence of hydrogen atoms and is greater for unsaturated structures.
