Boero, Mauro

Djimbi, Duval Mbongo

Massobrio, Carlo

Matsubara, Masahiko

Scipioni, Roberto

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

Stability of <tex>Ge_{12}C_{48} $</tex> and <tex>Ge_{20}C_{40}$ </tex> heterofullerenes : a first principles molecular dynamics study

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