Publication
Title
Thermal behavior of Si-doped fullerenes **vs** their structural stability at **T** = 0 K : a density functional study
Author
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.
Language
English
Source (journal)
Chemical physics letters. - Amsterdam
Publication
Amsterdam : 2011
ISSN
0009-2614
Volume/pages
510:1/3(2011), p. 14-17
ISI
000291478400002
Full text (Publishers DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 28.07.2011
Last edited 13.04.2017
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