A comparative study of chemisorption by density functional theory, ab initio, and semiempirical methods: Carbon monoxide, formate, and acetate on Cu(1 1 0)

Surface Science

Volumn 545, Issue 1-2, 2003, Pages 1-7

  Phillips, James M ^a   Leibsle, Fred M ^a   Holder, Andrew J ^a   Keith, Todd ^a  

^a UNIVERSITY OF MISSOURI KANSAS CITY   (United States)

Author keywords

Ab initio quantum chemical methods and calculations; Carbon monoxide; Carboxylic acid; Chemisorption; Copper; Density functional calculations; Models of surface chemical reactions; Single crystal surfaces; Surface chemical reaction

Indexed keywords

ADSORPTION; CARBON MONOXIDE; COPPER; INFRARED SPECTROSCOPY; MOLECULAR STRUCTURE; ORGANIC COMPOUNDS; SINGLE CRYSTALS;

SEMIEMPIRICAL METHODS;

CHEMISORPTION;

EID: 0142087495     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2003.07.006     Document Type: Article

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