Title
Stability of <tex>$Ge_{12}C_{48}$</tex> and <tex>$Ge_{20}C_{40}$</tex> heterofullerenes : a first principles molecular dynamics study Stability of <tex>$Ge_{12}C_{48}$</tex> and <tex>$Ge_{20}C_{40}$</tex> heterofullerenes : a first principles molecular dynamics study
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Chemistry
Source (journal)
Chemical physics letters. - Amsterdam
Volume/pages
556(2013) , p. 163-167
ISSN
0009-2614
ISI
000313644100032
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
https://repository.uantwerpen.be/docman/iruaauth/6fc199/d315040.pdf
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