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Titolo: Geometry of dimer reconstruction on the C(100), Si(100), and Ge(100) surfaces
Autore: Yang, C; Kang, HC;
 Indirizzi:
 Natl Univ Singapore, Dept Chem, Singapore 119260, Singapore Natl Univ Singapore Singapore Singapore 119260 ngapore 119260, Singapore
 Titolo Testata:
 JOURNAL OF CHEMICAL PHYSICS
fascicolo: 22,
volume: 110,
anno: 1999,
pagine: 11029  11037
 SICI:
 00219606(19990608)110:22<11029:GODROT>2.0.ZU;2X
 Fonte:
 ISI
 Lingua:
 ENG
 Soggetto:
 RECOMBINATIVE HYDROGEN DESORPTION; ABINITIO; MONOHYDRIDE PHASE; H2 DESORPTION; TOTALENERGY; MECHANISM; ADSORPTION; SI(001); GE(001); ATOMS;
 Tipo documento:
 Article
 Natura:
 Periodico
 Settore Disciplinare:
 Physical, Chemical & Earth Sciences
 Citazioni:
 31
 Recensione:
 Indirizzi per estratti:
 Indirizzo: Kang, HC Natlingaporengapore, Dept Chem, 10 Kent Ridge Crescent, Singapore119260, S Natl Univ Singapore 10 Kent Ridge Crescent Singapore Singapore 119260



 Citazione:
 C. Yang e H.C. Kang, "Geometry of dimer reconstruction on the C(100), Si(100), and Ge(100) surfaces", J CHEM PHYS, 110(22), 1999, pp. 1102911037
Abstract
We performed densityfunctional calculations using cluster models of the C(100), Si(100), and Ge(100) surfaces in order to address two issues. First,we resolve the differences in the results from slab calculations and from cluster calculations. Second, we want to contribute to an understanding of the nature and energetics of dimer buckling on these surfaces. We performedcalculations using a number of different geometry constraints and three different cluster sizes. The results show that for, at least for densityfunctional cluster calculations, the geometry, and the buckling energetics are both significantly dependent upon both the choice of geometry constraints and the size of the cluster. Our calculations show that the ground state hasa symmetric dimer geometry for the carbon surface and an asymmetric dimer geometry for the silicon and germanium surfaces. This is in agreement with the latest firstprinciples slab calculations and also consistent with experimental results. Some previous cluster calculations favor a symmetric dimer on the silicon surface. Our densityfunctional results suggest that the use of either inadequate cluster sizes or inappropriate geometry constraintsor a combination of both could have affected these previous calculations. The change in energy of the cluster as a function of the dimer buckling angle is also investigated for all three surfaces. We observed that dimerbuckling is driven by a lowering of the kinetic energy of the electrons. We also find that the nature of the dimer bond is qualitatively different betweenthe 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 found for the C(100) surface as opposed to Si(100) and Ge(100) surfaces. (C) 1999American Institute of Physics. [S00219606(99)70721X].
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Documento generato il 02/12/20 alle ore 18:17:05