dc.contributor.author |
Alvarez, F |
|
dc.contributor.author |
Diaz, CC |
|
dc.contributor.author |
Valladares, AA |
|
dc.contributor.author |
Valladares, RM |
|
dc.date.accessioned |
2011-01-22T10:26:53Z |
|
dc.date.available |
2011-01-22T10:26:53Z |
|
dc.date.issued |
2002 |
|
dc.identifier.issn |
0925-9635 |
|
dc.identifier.uri |
http://hdl.handle.net/11154/1885 |
|
dc.description.abstract |
Using a new thermal process and an ab initio molecular dynamics method based on the Harris functional on original crystalline, periodically continued 64-atom diamond-like cells, we generated amorphous carbon for two different densities: 1.8 and 2.6 g/cm(3), with a 4.0-fs time step. The radial distribution functions (RDF) show the four characteristic experimental peaks. Bond angle distributions are also obtained, as well as the number of n-atom rings. The low-density sample has a larger quantity of sp(2) bonds but the high-density sample agrees better with experiment. (C) 2002 Elsevier Science B.V. All rights reserved. |
en_US |
dc.language.iso |
en |
en_US |
dc.title |
Ab initio generation of amorphous carbon structures |
en_US |
dc.type |
Article |
en_US |
dc.identifier.idprometeo |
2197 |
|
dc.source.novolpages |
11(40697):1015-1018 |
|
dc.subject.wos |
Materials Science, Multidisciplinary |
|
dc.description.index |
WoS: SCI, SSCI o AHCI |
|
dc.subject.keywords |
amorphous semiconductors |
|
dc.subject.keywords |
amorphous diamond |
|
dc.subject.keywords |
a-C |
|
dc.subject.keywords |
atomic structure |
|
dc.relation.journal |
Diamond and Related Materials |
|