Title
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Stability of and heterofullerenes : a first principles molecular dynamics study
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Author
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Abstract
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By using first-principles molecular dynamics, we address the issue of structural stability for the C-60 Ge-m(m) family of doped heterofullerenes through a set of calculations targeting C48Ge12 and C40Ge20. Three kinds of theoretical tools are employed: (a) static structural optimization, (b) a bonding analysis based on localized orbitals (Wannier wavefunctions and centers) and (c) first-principles molecular dynamics at finite temperature. This latter tool allows concluding that the segregated form of C40Ge20 is less stable than its Si-based counterpart. However, the non-segregated forms of C40Ge20 and C40Si20 have comparable stabilities at finite temperatures. (C) 2012 Elsevier B. V. All rights reserved. |
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Language
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English
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Source (journal)
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Chemical physics letters. - Amsterdam, 1967, currens
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Publication
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Amsterdam
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2013
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ISSN
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0009-2614
[print]
1873-4448
[online]
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DOI
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10.1016/J.CPLETT.2012.11.033
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Volume/pages
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556
(2013)
, p. 163-167
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ISI
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000313644100032
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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