MINDO SR CALCULATIONS FOR ADSORPTION OF HYDROCARBON FRAGMENTS CHN(N =1,2,3) ON AN NI14 CLUSTER/

Authors
POVEDA FM SANCHEZ M RUETTE F
Citation
Fm. Poveda et al., MINDO SR CALCULATIONS FOR ADSORPTION OF HYDROCARBON FRAGMENTS CHN(N =1,2,3) ON AN NI14 CLUSTER/, Journal of physics. Condensed matter, 5, 1993, pp. 237-238
Citations number
4
Categorie Soggetti
Physics, Condensed Matter
Journal title
Journal of physics. Condensed matter → ACNP
ISSN journal
09538984
Volume
5
Year of publication
1993
Supplement
33A
Pages
237 - 238
Database
ISI
SICI code
0953-8984(1993)5:<237:MSCFAO>2.0.ZU;2-7
Abstract
Properties of CH(n) (n = 1, 2, 3) adsorbed species on a Ni(100) surfac e were calculated by using the MINDO/SR method. Adsorption is stronger on border atoms (OC1), and follows the order: CH3 < CH2 < CH. There i s charge transfer from the surface to the adsorbates. A new parameter (diatomic binding energy) to evaluate interatomic interactions is prop osed.