1.
Azevedo, David L; Sato, Fernando; Gomes de Sousa Filho, Antonio; Galvao, Douglas S
In: Molecular Simulation, vol. 37, no. 9, pp. 746–751, 2011.
@article{azevedo2011van,
title = {van der Waals potential barrier for cobaltocene encapsulation into single-walled carbon nanotubes: classical molecular dynamics and ab initio study},
author = {Azevedo, David L and Sato, Fernando and Gomes de Sousa Filho, Antonio and Galvao, Douglas S},
url = {http://www.tandfonline.com/doi/abs/10.1080/08927022.2010.537093#.VLfBForF-2o},
year = {2011},
date = {2011-01-01},
journal = {Molecular Simulation},
volume = {37},
number = {9},
pages = {746--751},
publisher = {Taylor & Francis Group},
abstract = {In this work, we carried out geometry optimisations and classical molecular dynamics for the problem of cobaltocene (CC) encapsulation into different carbon nanotubes (CNTs) ((7,7), (8,8), (13,0) and (14,0) tubes were used). CCs are molecules composed of two aromatic pentagonal rings (C5H5) sandwiching one cobalt atom. From our simulation results, we observed that CC was encapsulated into CNTs (8,8), (13,0) and (14,0). However, for CNT (7,7), the encapsulation could not occur, in disaggrement with some previous works in the literature. Our results show that the encapsulation process is mainly governed by van der Waals potential barriers.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In this work, we carried out geometry optimisations and classical molecular dynamics for the problem of cobaltocene (CC) encapsulation into different carbon nanotubes (CNTs) ((7,7), (8,8), (13,0) and (14,0) tubes were used). CCs are molecules composed of two aromatic pentagonal rings (C5H5) sandwiching one cobalt atom. From our simulation results, we observed that CC was encapsulated into CNTs (8,8), (13,0) and (14,0). However, for CNT (7,7), the encapsulation could not occur, in disaggrement with some previous works in the literature. Our results show that the encapsulation process is mainly governed by van der Waals potential barriers.
2.
Azevedo, David L; Sato, Fernando; Galvao, Douglas S; others,
Cobaltocene encapsulation into single-walled carbon nanotubes: A molecular dynamics investigation Journal Article
In: arXiv preprint arXiv:0707.3831, 2007.
@article{azevedo2007cobaltocene,
title = {Cobaltocene encapsulation into single-walled carbon nanotubes: A molecular dynamics investigation},
author = {Azevedo, David L and Sato, Fernando and Galvao, Douglas S and others},
url = {http://arxiv.org/abs/0707.3831},
year = {2007},
date = {2007-01-01},
journal = {arXiv preprint arXiv:0707.3831},
abstract = {Recently (PRL 96, 106804 (2006)) it was suggested that cobaltocene(CC) molecules encapsulated into (7,7) carbon nanotubes (CNT@(7,7)) could be the basis for new spintronic devices. We show here based on impact molecular dynamics and DFT calculations that when dynamical aspects are explicitly considered the CC encapsulation into CNT@(7,7) does not occur, it is prevented by a dynamic barrier mainly due to van der Waals interactions. Our results show that CNT@(13,0) having enough axial space for encapsulation but no enough one to allow freely rotation of the cobaltocene molecule would be a feasible candidate to such application.
},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Recently (PRL 96, 106804 (2006)) it was suggested that cobaltocene(CC) molecules encapsulated into (7,7) carbon nanotubes (CNT@(7,7)) could be the basis for new spintronic devices. We show here based on impact molecular dynamics and DFT calculations that when dynamical aspects are explicitly considered the CC encapsulation into CNT@(7,7) does not occur, it is prevented by a dynamic barrier mainly due to van der Waals interactions. Our results show that CNT@(13,0) having enough axial space for encapsulation but no enough one to allow freely rotation of the cobaltocene molecule would be a feasible candidate to such application.
2011
2.
Azevedo, David L; Sato, Fernando; Gomes de Sousa Filho, Antonio; Galvao, Douglas S
In: Molecular Simulation, vol. 37, no. 9, pp. 746–751, 2011.
Abstract | Links | BibTeX | Tags: CNT encapsulation, Cobaltocene, Molecular Dynamics
@article{azevedo2011van,
title = {van der Waals potential barrier for cobaltocene encapsulation into single-walled carbon nanotubes: classical molecular dynamics and ab initio study},
author = {Azevedo, David L and Sato, Fernando and Gomes de Sousa Filho, Antonio and Galvao, Douglas S},
url = {http://www.tandfonline.com/doi/abs/10.1080/08927022.2010.537093#.VLfBForF-2o},
year = {2011},
date = {2011-01-01},
journal = {Molecular Simulation},
volume = {37},
number = {9},
pages = {746--751},
publisher = {Taylor & Francis Group},
abstract = {In this work, we carried out geometry optimisations and classical molecular dynamics for the problem of cobaltocene (CC) encapsulation into different carbon nanotubes (CNTs) ((7,7), (8,8), (13,0) and (14,0) tubes were used). CCs are molecules composed of two aromatic pentagonal rings (C5H5) sandwiching one cobalt atom. From our simulation results, we observed that CC was encapsulated into CNTs (8,8), (13,0) and (14,0). However, for CNT (7,7), the encapsulation could not occur, in disaggrement with some previous works in the literature. Our results show that the encapsulation process is mainly governed by van der Waals potential barriers.},
keywords = {CNT encapsulation, Cobaltocene, Molecular Dynamics},
pubstate = {published},
tppubtype = {article}
}
In this work, we carried out geometry optimisations and classical molecular dynamics for the problem of cobaltocene (CC) encapsulation into different carbon nanotubes (CNTs) ((7,7), (8,8), (13,0) and (14,0) tubes were used). CCs are molecules composed of two aromatic pentagonal rings (C5H5) sandwiching one cobalt atom. From our simulation results, we observed that CC was encapsulated into CNTs (8,8), (13,0) and (14,0). However, for CNT (7,7), the encapsulation could not occur, in disaggrement with some previous works in the literature. Our results show that the encapsulation process is mainly governed by van der Waals potential barriers.
2007
1.
Azevedo, David L; Sato, Fernando; Galvao, Douglas S; others,
Cobaltocene encapsulation into single-walled carbon nanotubes: A molecular dynamics investigation Journal Article
In: arXiv preprint arXiv:0707.3831, 2007.
Abstract | Links | BibTeX | Tags: CNT encapsulation, Cobaltocene, Molecular Dynamics
@article{azevedo2007cobaltocene,
title = {Cobaltocene encapsulation into single-walled carbon nanotubes: A molecular dynamics investigation},
author = {Azevedo, David L and Sato, Fernando and Galvao, Douglas S and others},
url = {http://arxiv.org/abs/0707.3831},
year = {2007},
date = {2007-01-01},
journal = {arXiv preprint arXiv:0707.3831},
abstract = {Recently (PRL 96, 106804 (2006)) it was suggested that cobaltocene(CC) molecules encapsulated into (7,7) carbon nanotubes (CNT@(7,7)) could be the basis for new spintronic devices. We show here based on impact molecular dynamics and DFT calculations that when dynamical aspects are explicitly considered the CC encapsulation into CNT@(7,7) does not occur, it is prevented by a dynamic barrier mainly due to van der Waals interactions. Our results show that CNT@(13,0) having enough axial space for encapsulation but no enough one to allow freely rotation of the cobaltocene molecule would be a feasible candidate to such application.
},
keywords = {CNT encapsulation, Cobaltocene, Molecular Dynamics},
pubstate = {published},
tppubtype = {article}
}
Recently (PRL 96, 106804 (2006)) it was suggested that cobaltocene(CC) molecules encapsulated into (7,7) carbon nanotubes (CNT@(7,7)) could be the basis for new spintronic devices. We show here based on impact molecular dynamics and DFT calculations that when dynamical aspects are explicitly considered the CC encapsulation into CNT@(7,7) does not occur, it is prevented by a dynamic barrier mainly due to van der Waals interactions. Our results show that CNT@(13,0) having enough axial space for encapsulation but no enough one to allow freely rotation of the cobaltocene molecule would be a feasible candidate to such application.
http://scholar.google.com/citations?hl=en&user=95SvbM8AAAAJ
