Modeling surface motion effects in N2 dissociation on W(110): Ab initio molecular dynamics calculations and generalized Langevin oscillator model

Journal of Chemical Physics

Volumn 144, Issue 24, 2016, Pages

  Nattino, Francesco ^a   Galparsoro, Oihana ^b,c,d   Costanzo, Francesca ^a,f   Díez Muiño, Ricardo ^b,e   Alducin, Maite ^b,e   Kroes, Geert Jan ^a  

^a LEIDEN UNIVERSITY   (Netherlands)

^b DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

^c UNIVERSITÉ DE BORDEAUX   (France)

^d CNRS   (France)

^e CENTRO MIXTO CSIC UPV EHU   (Spain)

^f UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DEGREES OF FREEDOM (MECHANICS); DISSOCIATION; ENERGY DISSIPATION; MOLECULAR DYNAMICS; REACTION KINETICS; TUNGSTEN;

AB INITIO MOLECULAR DYNAMICS; COMPUTATIONAL COSTS; DISSOCIATION DYNAMICS; DISSOCIATION PROBABILITY; GENERALIZED LANGEVIN OSCILLATOR MODELS; HIGHLY ACCURATE; MODEL SURFACE TEMPERATURE; SURFACE MOTIONS;

SURFACE REACTIONS;

EID: 84977100202     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4954773     Document Type: Article

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