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Titolo: Structure of dimers at the C(100), Si(100) and Ge(100) surfaces
Autore: Kang, HC;
 Indirizzi:
 Natl Univ Singapore, Dept Chem, Singapore 119260, Singapore Natl Univ Singapore Singapore Singapore 119260 ngapore 119260, Singapore
 Titolo Testata:
 SURFACE AND INTERFACE ANALYSIS
fascicolo: 1,
volume: 28,
anno: 1999,
pagine: 92  96
 SICI:
 01422421(199908)28:1<92:SODATC>2.0.ZU;23
 Fonte:
 ISI
 Lingua:
 ENG
 Soggetto:
 RECOMBINATIVE HYDROGEN DESORPTION; MONOHYDRIDE PHASE; ABINITIO; H2 DESORPTION; RECONSTRUCTION; MECHANISM; TEMPERATURE; ADSORPTION; SI(001); ENERGY;
 Keywords:
 cluster calculations; density funtional calculations; surface structure; carbon; silicon; germanium;
 Tipo documento:
 Article
 Natura:
 Periodico
 Settore Disciplinare:
 Physical, Chemical & Earth Sciences
 Citazioni:
 20
 Recensione:
 Indirizzi per estratti:
 Indirizzo: Kang, HC Natl Univ Singapore, Dept Chem, 10 Kent Ridge Crescent, Singapore119260, Singapore Natl Univ Singapore 10 Kent Ridge Crescent Singapore Singapore 119260



 Citazione:
 H.C. Kang, "Structure of dimers at the C(100), Si(100) and Ge(100) surfaces", SURF INT AN, 28(1), 1999, pp. 9296
Abstract
We have performed density functional calculations using cluster models of the C(100), Si(100) and Ge(100) surfaces, We find that the groundstate geometry is strongly dependent upon the constraints imposed during geometry optimization and also can be affected significantly by the cluster size in the range of cluster sizes typically used for such calculations. Our calculations show that the ground state has a symmetric dimer geometry for the carbon surface and an asymmetric diner geometry for the silicon and germanium surfaces. This is in agreement with the latest firstprinciples slab calculations and, for silicon, is also consistent with experimental results. Several previous cluster calculations favour a symmetric dimer on the silicon surface. Our results show that inappropriate geometry constraints or inadequate cluster size may have led to a symmetric ground state in these calculations. The change in energy of the cluster as a function of the dimer buckling angle is also investigated for all three surfaces, We find that dimer bucking is driven by a lowering of the kinetic energy of the electrons, We also observed that the dimer electron density is qualitatively different between the carbon surface on the one hand and the silicon and germanium surfaces on the other. We rationalize this in terms of the small core size of the carbon atom and relate it to the different groundstate dimer symmetry foundfor the C(100) surface as opposed to Si(100) and Ge(100) surfaces. Copyright (C) 1999 John Wiley & Sons, Ltd.
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Documento generato il 02/12/20 alle ore 18:35:14