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|Type:||Artigo de periódico|
|Title:||beta-Carotene encapsulation into single-walled carbon nanotubes: a theoretical study|
|Abstract:||Recently, the encapsulation of -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 -carotene absorption bands experimentally observed.|
|Editor:||Taylor & Francis Ltd|
|Citation:||Molecular Simulation. Taylor & Francis Ltd, v. 36, n. 13, n. 1031, n. 1034, 2010.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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