http://scholar.google.com/citations?hl=en&user=95SvbM8AAAAJ
1.
Coluci, Vitor; Sato, Fernando; Braga, Scheila F; Skaf, Munir S; Galvao, Douglas S
A molecular dynamics study of the rotational dynamics and polymerization of C60 in C60-cubane crystals Journal Article
Em: MRS Proceedings, vol. 1130, pp. 1130–W06, 2008.
@article{coluci2008molecular,
title = {A molecular dynamics study of the rotational dynamics and polymerization of C60 in C60-cubane crystals},
author = {Coluci, Vitor and Sato, Fernando and Braga, Scheila F and Skaf, Munir S and Galvao, Douglas S},
url = {http://journals.cambridge.org/action/displayAbstract?fromPage=online&aid=7973166&fileId=S1946427400024088},
year = {2008},
date = {2008-01-01},
journal = {MRS Proceedings},
volume = {1130},
pages = {1130--W06},
publisher = {Cambridge University Press},
abstract = {Recently, heteromolecular crystals of fullerene C60 and cubane (C8H8) have been synthesized. For some temperatures the C60 molecules are free to rotate whereas cubanes behave like a static bearing in a so-called rotor-stator phases. In this work we report classical and tight-binding molecular dynamics simulations in order to investigate the rotor-stator dynamics and polymerization processes. Our results show that, for 200 K and 400 K, cubane molecules remain basically fixed, presenting only thermal vibrations within the timescale of our simulations, while C60 fullerenes show rotational motions. Fullerenes perform “free” rotational motions at short times (< 1 ps), small amplitude hindered rotational motions (librations) at intermediate times, and rotational diffusive dynamics at long times (> 10 ps). Random copolymerization among cubanes and fullerenes were observed when temperature is increased, leading to the formation of a disordered structure.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Recently, heteromolecular crystals of fullerene C60 and cubane (C8H8) have been synthesized. For some temperatures the C60 molecules are free to rotate whereas cubanes behave like a static bearing in a so-called rotor-stator phases. In this work we report classical and tight-binding molecular dynamics simulations in order to investigate the rotor-stator dynamics and polymerization processes. Our results show that, for 200 K and 400 K, cubane molecules remain basically fixed, presenting only thermal vibrations within the timescale of our simulations, while C60 fullerenes show rotational motions. Fullerenes perform “free” rotational motions at short times (< 1 ps), small amplitude hindered rotational motions (librations) at intermediate times, and rotational diffusive dynamics at long times (> 10 ps). Random copolymerization among cubanes and fullerenes were observed when temperature is increased, leading to the formation of a disordered structure.
2.
Sato, F; Legoas, SB; Otero, R; Hummelink, F; Thostrup, P; Lægsgaard, E; Stensgaard, I; Besenbacher, F; Galvao, DS
Molecular Recognition Effects in the Surface Diffusion of Large Organic Molecules: The Case of Violet Lander Journal Article
Em: arXiv preprint arXiv:0708.2915, 2007.
@article{sato2007molecular,
title = {Molecular Recognition Effects in the Surface Diffusion of Large Organic Molecules: The Case of Violet Lander},
author = {Sato, F and Legoas, SB and Otero, R and Hummelink, F and Thostrup, P and Lægsgaard, E and Stensgaard, I and Besenbacher, F and Galvao, DS},
url = {http://xxx.tau.ac.il/pdf/0708.2915.pdf},
year = {2007},
date = {2007-01-01},
journal = {arXiv preprint arXiv:0708.2915},
abstract = {Violet Lander (VL) (C108H104) is a large organic molecule that when deposited on Cu (110)
exhibited lock-and-key like behavior (Otero et al., Nature Mater. 3, 779 (2004)). In this work we
report on a detailed fully atomistic molecular dynamics study of this phenomenon. Our results show
that it has its physical basis in the interplay of the molecular hydrogens and the Cu(110) atomic
spacing, which is a direct consequence of an accidental commensurability between molecule and
surface dimensions. This knowledge could be used to engineer new molecules capable of displaying
lock-and-key behavior with new potential applications in nanotechology},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Violet Lander (VL) (C108H104) is a large organic molecule that when deposited on Cu (110)
exhibited lock-and-key like behavior (Otero et al., Nature Mater. 3, 779 (2004)). In this work we
report on a detailed fully atomistic molecular dynamics study of this phenomenon. Our results show
that it has its physical basis in the interplay of the molecular hydrogens and the Cu(110) atomic
spacing, which is a direct consequence of an accidental commensurability between molecule and
surface dimensions. This knowledge could be used to engineer new molecules capable of displaying
lock-and-key behavior with new potential applications in nanotechology
exhibited lock-and-key like behavior (Otero et al., Nature Mater. 3, 779 (2004)). In this work we
report on a detailed fully atomistic molecular dynamics study of this phenomenon. Our results show
that it has its physical basis in the interplay of the molecular hydrogens and the Cu(110) atomic
spacing, which is a direct consequence of an accidental commensurability between molecule and
surface dimensions. This knowledge could be used to engineer new molecules capable of displaying
lock-and-key behavior with new potential applications in nanotechology
2008
2.
Coluci, Vitor; Sato, Fernando; Braga, Scheila F; Skaf, Munir S; Galvao, Douglas S
A molecular dynamics study of the rotational dynamics and polymerization of C60 in C60-cubane crystals Journal Article
Em: MRS Proceedings, vol. 1130, pp. 1130–W06, 2008.
Resumo | Links | BibTeX | Tags: Cubanes, Molecular Dynamics, Molecular Machines, Rotor-Stator
@article{coluci2008molecular,
title = {A molecular dynamics study of the rotational dynamics and polymerization of C60 in C60-cubane crystals},
author = {Coluci, Vitor and Sato, Fernando and Braga, Scheila F and Skaf, Munir S and Galvao, Douglas S},
url = {http://journals.cambridge.org/action/displayAbstract?fromPage=online&aid=7973166&fileId=S1946427400024088},
year = {2008},
date = {2008-01-01},
journal = {MRS Proceedings},
volume = {1130},
pages = {1130--W06},
publisher = {Cambridge University Press},
abstract = {Recently, heteromolecular crystals of fullerene C60 and cubane (C8H8) have been synthesized. For some temperatures the C60 molecules are free to rotate whereas cubanes behave like a static bearing in a so-called rotor-stator phases. In this work we report classical and tight-binding molecular dynamics simulations in order to investigate the rotor-stator dynamics and polymerization processes. Our results show that, for 200 K and 400 K, cubane molecules remain basically fixed, presenting only thermal vibrations within the timescale of our simulations, while C60 fullerenes show rotational motions. Fullerenes perform “free” rotational motions at short times (< 1 ps), small amplitude hindered rotational motions (librations) at intermediate times, and rotational diffusive dynamics at long times (> 10 ps). Random copolymerization among cubanes and fullerenes were observed when temperature is increased, leading to the formation of a disordered structure.},
keywords = {Cubanes, Molecular Dynamics, Molecular Machines, Rotor-Stator},
pubstate = {published},
tppubtype = {article}
}
Recently, heteromolecular crystals of fullerene C60 and cubane (C8H8) have been synthesized. For some temperatures the C60 molecules are free to rotate whereas cubanes behave like a static bearing in a so-called rotor-stator phases. In this work we report classical and tight-binding molecular dynamics simulations in order to investigate the rotor-stator dynamics and polymerization processes. Our results show that, for 200 K and 400 K, cubane molecules remain basically fixed, presenting only thermal vibrations within the timescale of our simulations, while C60 fullerenes show rotational motions. Fullerenes perform “free” rotational motions at short times (< 1 ps), small amplitude hindered rotational motions (librations) at intermediate times, and rotational diffusive dynamics at long times (> 10 ps). Random copolymerization among cubanes and fullerenes were observed when temperature is increased, leading to the formation of a disordered structure.
2007
1.
Sato, F; Legoas, SB; Otero, R; Hummelink, F; Thostrup, P; Lægsgaard, E; Stensgaard, I; Besenbacher, F; Galvao, DS
Molecular Recognition Effects in the Surface Diffusion of Large Organic Molecules: The Case of Violet Lander Journal Article
Em: arXiv preprint arXiv:0708.2915, 2007.
Resumo | Links | BibTeX | Tags: Molecular Dynamics, Molecular Machines, Organic-Inorganic Interfaces, Violet Landers
@article{sato2007molecular,
title = {Molecular Recognition Effects in the Surface Diffusion of Large Organic Molecules: The Case of Violet Lander},
author = {Sato, F and Legoas, SB and Otero, R and Hummelink, F and Thostrup, P and Lægsgaard, E and Stensgaard, I and Besenbacher, F and Galvao, DS},
url = {http://xxx.tau.ac.il/pdf/0708.2915.pdf},
year = {2007},
date = {2007-01-01},
journal = {arXiv preprint arXiv:0708.2915},
abstract = {Violet Lander (VL) (C108H104) is a large organic molecule that when deposited on Cu (110)
exhibited lock-and-key like behavior (Otero et al., Nature Mater. 3, 779 (2004)). In this work we
report on a detailed fully atomistic molecular dynamics study of this phenomenon. Our results show
that it has its physical basis in the interplay of the molecular hydrogens and the Cu(110) atomic
spacing, which is a direct consequence of an accidental commensurability between molecule and
surface dimensions. This knowledge could be used to engineer new molecules capable of displaying
lock-and-key behavior with new potential applications in nanotechology},
keywords = {Molecular Dynamics, Molecular Machines, Organic-Inorganic Interfaces, Violet Landers},
pubstate = {published},
tppubtype = {article}
}
Violet Lander (VL) (C108H104) is a large organic molecule that when deposited on Cu (110)
exhibited lock-and-key like behavior (Otero et al., Nature Mater. 3, 779 (2004)). In this work we
report on a detailed fully atomistic molecular dynamics study of this phenomenon. Our results show
that it has its physical basis in the interplay of the molecular hydrogens and the Cu(110) atomic
spacing, which is a direct consequence of an accidental commensurability between molecule and
surface dimensions. This knowledge could be used to engineer new molecules capable of displaying
lock-and-key behavior with new potential applications in nanotechology
exhibited lock-and-key like behavior (Otero et al., Nature Mater. 3, 779 (2004)). In this work we
report on a detailed fully atomistic molecular dynamics study of this phenomenon. Our results show
that it has its physical basis in the interplay of the molecular hydrogens and the Cu(110) atomic
spacing, which is a direct consequence of an accidental commensurability between molecule and
surface dimensions. This knowledge could be used to engineer new molecules capable of displaying
lock-and-key behavior with new potential applications in nanotechology
