Embedded configuration interaction description of CO on Cu(111): Resolution of the site preference conundrum

Journal of Physical Chemistry C

Volumn 112, Issue 12, 2008, Pages 4649-4657

  Sharifzadeh, Sahar ^a   Huang, Patrick ^a,b   Carter, Emily ^a  

^a Princeton University   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AMERICAN CHEMICAL SOCIETY (ACS); CO ADSORPTION; CONFIGURATION INTERACTION (CIS); CU ATOMS; CU(1 1 0); DENSITY-FUNCTIONAL THEORY (DFT); EMBEDDED CLUSTERS; EMBEDDING POTENTIAL; EXCHANGE CORRELATION (XC); MULTIREFERENCE CONFIGURATION INTERACTION METHODS; SITE PREFERENCES;

ADSORPTION; ATOMS; BINDING ENERGY; BINDING SITES; CHEMISORPTION; COPPER; COPPER ALLOYS; CORRELATION METHODS; DISCRETE FOURIER TRANSFORMS; FLOW INTERACTIONS; LAWS AND LEGISLATION; PROBABILITY DENSITY FUNCTION; STANDARDS; SULFUR COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

EID: 47149099968     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp710890a     Document Type: Article

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