Publication
Title
Stability of and heterofullerenes : a first principles molecular dynamics study
Author
Abstract
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.
Language
English
Source (journal)
Chemical physics letters. - Amsterdam, 1967, currens
Publication
Amsterdam : 2013
ISSN
0009-2614 [print]
1873-4448 [online]
DOI
10.1016/J.CPLETT.2012.11.033
Volume/pages
556 (2013) , p. 163-167
ISI
000313644100032
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identifier
Creation 20.09.2013
Last edited 09.10.2023
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