dc.contributor.author |
Valdes, EA |
|
dc.contributor.author |
DeLaMora, P |
|
dc.contributor.author |
Castro, M |
|
dc.contributor.author |
Keller, J |
|
dc.date.accessioned |
2011-01-22T10:28:20Z |
|
dc.date.available |
2011-01-22T10:28:20Z |
|
dc.date.issued |
1997 |
|
dc.identifier.issn |
0020-7608 |
|
dc.identifier.uri |
http://hdl.handle.net/11154/3361 |
|
dc.description.abstract |
Structural parameters and energy have been calculated for C1-3 and C-9 clusters using density functional theory through the deMon program. The C1-3 clusters were fully optimized using deMon |
en_US |
dc.description.abstract |
different basis sets were tested in order to choose the suitable one to be used in the C-9 clusters. In the case of C-2 the results were compared with experimental values. DZVP2 basis was selected because it always gave the closest value to the experimental data. The C-9 carbon clusters were designed in relation to C(100) diamond surface. The energies of the nonrelaxed and relaxed surfaces with and without hydrogen were calculated. in the same way CH3-relaxed and CH2-relaxed species were calculated. The diamond growth mechanism proposed in the literature was evaluated by an energy analysis. The C-CH3 distance is reported. (C) 1997 John Wiley & Sons, Inc. |
en_US |
dc.language.iso |
en |
en_US |
dc.title |
Theoretical calculation of carbon clusters |
en_US |
dc.type |
Article |
en_US |
dc.identifier.idprometeo |
2913 |
|
dc.source.novolpages |
65(5):867-875 |
|
dc.subject.wos |
Chemistry, Physical |
|
dc.subject.wos |
Mathematics, Interdisciplinary Applications |
|
dc.subject.wos |
Physics, Atomic, Molecular & Chemical |
|
dc.description.index |
WoS: SCI, SSCI o AHCI |
|
dc.relation.journal |
International Journal of Quantum Chemistry |
|