Title
Thermal behavior of Si-doped fullerenes **vs** their structural stability at **T** = 0 K : a density functional studyThermal behavior of Si-doped fullerenes **vs** their structural stability at **T** = 0 K : a density functional study
Author
Faculty/Department
Faculty of Sciences. Physics
Research group
Electron microscopy for materials research (EMAT)
Publication type
article
Publication
Amsterdam,
Subject
Physics
Chemistry
Source (journal)
Chemical physics letters. - Amsterdam
Volume/pages
510(2011):1/3, p. 14-17
ISSN
0009-2614
ISI
000291478400002
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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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