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Type: Artigo de periódico
Title: van der Waals potential barrier for cobaltocene encapsulation into single-walled carbon nanotubes: classical molecular dynamics and ab initio study
Author: Azevedo, DL
Sato, F
de Sousa, AG
Galvao, DS
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.
Subject: van der Waals
molecular dynamics
density functional theory
Country: Inglaterra
Editor: Taylor & Francis Ltd
Citation: Molecular Simulation. Taylor & Francis Ltd, v. 37, n. 9, n. 746, n. 751, 2011.
Rights: fechado
Identifier DOI: 10.1080/08927022.2010.537093
Date Issue: 2011
Appears in Collections:Unicamp - Artigos e Outros Documentos

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