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Title
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Thermal behavior of Si-doped fullerenes **vs** their structural stability at **T** = 0 K : a density functional study
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Author
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Abstract
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| We establish the topological conditions underlying the thermal stability of C30Si30 clusters. Two topologies have been considered: a segregated one, where Si and C atoms lie on neighboring and yet, separated parts of the cage, and a non-segregated one, where the number of SiC bonds is maximized. The segregated network is energetically favored against the non-segregated one, both structures being fully relaxed at T = 0 K. Conversely, the non-segregated structure is the only one stable at finite temperatures, regardless of the nature of the local states (d or p) included in the KleynmanBylander construction. |
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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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2011
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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.2011.05.019
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Volume/pages
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510
:1/3
(2011)
, p. 14-17
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ISI
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000291478400002
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Full text (Publisher's DOI)
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