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|Type:||Artigo de periódico|
|Title:||β-carotene Encapsulation Into Single-walled Carbon Nanotubes: A Theoretical Study|
|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. © 2010 Taylor & Francis.|
|Citation:||Molecular Simulation. , v. 36, n. 13, p. 1031 - 1034, 2010.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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