| Records |
| 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. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
000313644100032 |
Publication Date |
2012-11-28 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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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 |
| Permanent link to this record |
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| Author |
Scipioni, R.; Matsubara, M.; Ruiz, E.; Massobrio, C.; Boero, M. |
| Title |
Thermal behavior of Si-doped fullerenes vs their structural stability at T = 0 K : a density functional study |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
| Volume |
510 |
Issue |
1/3 |
Pages |
14-17 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| 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. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
000291478400002 |
Publication Date |
2011-05-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| 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 |
14 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.815; 2011 IF: 2.337 |
| Call Number |
UA @ lucian @ c:irua:90453 |
Serial |
3625 |
| Permanent link to this record |
