Concerted Use of Slab and Cluster Models in an ab Initio Study of Hydrogen Desorption from the Si(100) Surface

Journal of Physical Chemistry B

Volumn 105, Issue 18, 2001, Pages 4031-4038

  Steckel, J A ^a   Phung, T ^b   Jordan, K D ^c   Nachtigall, P ^a  

^a UNIVERSITY OF PITTSBURGH   (United States)

^b J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^c WHITTIER COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SET EXPANSION; DANGLING BOND; VIBRATIONAL ZER-POINT ENERGY CORRECTION;

ACTIVATION ENERGY; CALCULATIONS; CHEMICAL BONDS; DESORPTION; DIMERS; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; HYDROGEN; MATHEMATICAL MODELS; OPTIMIZATION; SILICON;

SURFACE CHEMISTRY;

EID: 0035837979     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0035176     Document Type: Article

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