1.
Moreira, E; Lemos, V; Galvao, DS; Azevedo, DL
$beta$-Carotene encapsulation into single-walled carbon nanotubes: a theoretical study Journal Article
In: Molecular Simulation, vol. 36, no. 13, pp. 1031–1034, 2010.
@article{moreira2010beta,
title = {$beta$-Carotene encapsulation into single-walled carbon nanotubes: a theoretical study},
author = {Moreira, E and Lemos, V and Galvao, DS and Azevedo, DL},
url = {http://www.tandfonline.com/doi/abs/10.1080/08927022.2010.501519#.VLfmM4rF-2o},
year = {2010},
date = {2010-01-01},
journal = {Molecular Simulation},
volume = {36},
number = {13},
pages = {1031--1034},
publisher = {Taylor & Francis},
abstract = {Recently, the encapsulation of β-carotene molecules into carbon nanotubes has been achieved. In this work, we report molecular dynamics simulations and tight-binding density functional-based results for a theoretical study of the encapsulation processes. Our results show that the molecules undergo geometrical deformations when encapsulated with significant changes in their electronic structure. Based on these results, we propose a new interpretation to the changes associated with the β-carotene absorption bands experimentally observed.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Recently, the encapsulation of β-carotene molecules into carbon nanotubes has been achieved. In this work, we report molecular dynamics simulations and tight-binding density functional-based results for a theoretical study of the encapsulation processes. Our results show that the molecules undergo geometrical deformations when encapsulated with significant changes in their electronic structure. Based on these results, we propose a new interpretation to the changes associated with the β-carotene absorption bands experimentally observed.
2010
1.
Moreira, E; Lemos, V; Galvao, DS; Azevedo, DL
$beta$-Carotene encapsulation into single-walled carbon nanotubes: a theoretical study Journal Article
In: Molecular Simulation, vol. 36, no. 13, pp. 1031–1034, 2010.
Abstract | Links | BibTeX | Tags: Beta-carotene, CNT encapsulation, Molecular Dynamics
@article{moreira2010beta,
title = {$beta$-Carotene encapsulation into single-walled carbon nanotubes: a theoretical study},
author = {Moreira, E and Lemos, V and Galvao, DS and Azevedo, DL},
url = {http://www.tandfonline.com/doi/abs/10.1080/08927022.2010.501519#.VLfmM4rF-2o},
year = {2010},
date = {2010-01-01},
journal = {Molecular Simulation},
volume = {36},
number = {13},
pages = {1031--1034},
publisher = {Taylor & Francis},
abstract = {Recently, the encapsulation of β-carotene molecules into carbon nanotubes has been achieved. In this work, we report molecular dynamics simulations and tight-binding density functional-based results for a theoretical study of the encapsulation processes. Our results show that the molecules undergo geometrical deformations when encapsulated with significant changes in their electronic structure. Based on these results, we propose a new interpretation to the changes associated with the β-carotene absorption bands experimentally observed.},
keywords = {Beta-carotene, CNT encapsulation, Molecular Dynamics},
pubstate = {published},
tppubtype = {article}
}
Recently, the encapsulation of β-carotene molecules into carbon nanotubes has been achieved. In this work, we report molecular dynamics simulations and tight-binding density functional-based results for a theoretical study of the encapsulation processes. Our results show that the molecules undergo geometrical deformations when encapsulated with significant changes in their electronic structure. Based on these results, we propose a new interpretation to the changes associated with the β-carotene absorption bands experimentally observed.
http://scholar.google.com/citations?hl=en&user=95SvbM8AAAAJ
