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| Author | Massobrio, C.; Djimbi, D.M.; Matsubara, M.; Scipioni, R.; Boero, M. | ||||
| Title | Stability of Ge12C48 and Ge20C40 heterofullerenes : a first principles molecular dynamics study | Type | A1 Journal article | ||
Year  |
2013 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
| Volume | 556 | Issue | Pages | 163-167 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| 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. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000313644100032 | Publication Date | 2012-11-28 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.815 | Times cited | 3 | Open Access | |
| Notes | Approved | Most recent IF: 1.815; 2013 IF: 1.991 | |||
| Call Number | UA @ lucian @ c:irua:110085 | Serial | 3132 | ||
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