Investigation of the dissociative adsorption for cyclopropane on the copper surface by density functional theory and quantum chemical molecular dynamics method

Surface Science

Volumn 601, Issue 3, 2007, Pages 679-685

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

^a INNER MONGOLIA UNIVERSITY   (China)

^b INNER MONGOLIA UNIVERSITY OF TECHNOLOGY   (China)

^c TOHOKU UNIVERSITY   (Japan)

Author keywords

Copper; Cyclopropane; Density functional theory; Dissociative adsorption; Quantum chemical molecular dynamics method

Indexed keywords

ADSORPTION; COPPER; DISSOCIATION; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

CYCLOPROPANES; DENSITY FUNCTIONAL THEORY (DFT); DISSOCIATIVE ADSORPTION; QUANTUM CHEMICAL MOLECULAR DYNAMICS METHODS;

PROPANE;

EID: 33846369425     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2006.10.043     Document Type: Article

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