A theoretical study on the cyclopropane adsorption onto the copper surfaces by density functional theory and quantum chemical molecular dynamics methods

Journal of Molecular Catalysis A: Chemical

Volumn 220, Issue 2, 2004, Pages 189-198

  Wang, Xiaojing ^a   Selvam, Parasuraman ^b   Lv, Chen ^a   Kubo, Momoji ^a,c   Miyamoto, Akira ^a  

^a TOHOKU UNIVERSITY   (Japan)

^b INDIAN INSTITUTE OF TECHNOLOGY BOMBAY   (India)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Adsorption; Copper surface; Cyclopropane; Density functional theory; Quantum chemical molecular dynamics

Indexed keywords

ABSORPTION; CATALYSIS; CHEMICAL BONDS; DESORPTION; ELECTRON TRANSITIONS; ENERGY ABSORPTION; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; STRUCTURAL ANALYSIS; SURFACE PROPERTIES;

DENSITY FUNCTIONAL THEORY (DFT)I; EQUILIBRIUM GEOMETRY; METAL SURFACES; PHYSISORPTION;

MOLECULAR DYNAMICS;

CARBON; COPPER; CYCLOPROPANE;

AB INITIO CALCULATION; ADSORPTION; ARTICLE; ATOM; DENSITY FUNCTIONAL THEORY; DESORPTION; ELECTRON TRANSPORT; GAS; GEOMETRY; MOLECULAR DYNAMICS; MOLECULE; QUANTUM CHEMISTRY; RELIABILITY; SIMULATION; STRUCTURE ANALYSIS; THEORETICAL STUDY;

EID: 3543026875     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2004.04.044     Document Type: Article

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