Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields

Journal of the American Chemical Society

Volumn 128, Issue 11, 2006, Pages 3659-3668

  Leung, Kevin ^a   Rempe, Susan B ^a   Schultz, Peter A ^a   Sproviero, Eduardo M ^b   Batista, Victor S ^b   Chandross, Michael E ^a   Medforth, Craig J ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

^b YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; BINDING ENERGY; COMPUTER SIMULATION; CONDENSATION; ELECTRIC FIELDS; MAGNETIC PROPERTIES; MOLECULAR DYNAMICS; PALLADIUM COMPOUNDS; PROBABILITY DENSITY FUNCTION;

COVALENT BONDING; MANGANESE PORPHINE (MNP); TRANSITION METAL IONS;

TRANSITION METALS;

GOLD; MANGANESE; METAL DERIVATIVE;

ABSORPTION; ANALYTIC METHOD; ARTICLE; CALCULATION; COMPLEX FORMATION; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELD; ELECTRIC POTENTIAL; MOLECULAR INTERACTION; PHASE TRANSITION; QUALITATIVE ANALYSIS; SURFACE PROPERTY;

EID: 33645404553     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja056630o     Document Type: Article

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