A model for the dissociative adsorption of N2O on Cu(1 0 0) using a continuous potential energy surface

Surface Science

Volumn 604, Issue 5-6, 2010, Pages 555-561

  Manzhos, Sergei ^a   Yamashita, Koichi ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

Construction and use of effective interatomic interactions; Density functional calculations; Models of surface chemical reactions; Molecular dynamics

Indexed keywords

CALCULATIONS; COPPER COMPOUNDS; DEGREES OF FREEDOM (MECHANICS); DENSITY FUNCTIONAL THEORY; DISSOCIATION; MOLECULAR DYNAMICS; MOLECULAR PHYSICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; REACTION KINETICS;

AB INITIO POTENTIAL ENERGY SURFACE; CONSTRUCTION AND USE OF EFFECTIVE INTERATOMIC INTERACTIONS; DFT SLAB CALCULATIONS; DIMENSIONALITY REDUCTION; DISSOCIATIVE ADSORPTION; MODELS OF SURFACE CHEMICAL REACTION; MOLECULAR DYNAMICS SIMULATIONS; POLYATOMIC MOLECULES;

SURFACE REACTIONS;

EID: 77249140994     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2009.12.025     Document Type: Article

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