Non-adiabatic effects during the dissociative adsorption of O 2 at Ag(111)? A first-principles divide and conquer study

New Journal of Physics

Volumn 14, Issue , 2012, Pages

  Goikoetxea, Itziar ^a   Beltrán, Juan ^b   Meyer, Jörg ^b,c   Juaristi, J Iñaki ^a,d,e   Alducin, Maite ^a,e   Reuter, Karsten ^b,c  

^a CENTRO MIXTO CSIC UPV EHU   (Spain)

^b FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^c TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^d UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^e DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC POTENTIAL ENERGY SURFACE; COMPUTATIONAL COSTS; DISSOCIATION PROBABILITY; DISSOCIATIVE ADSORPTION; DIVIDE AND CONQUER; DIVIDE-AND-CONQUER APPROACH; EXPERIMENTAL DATA; FIRST-PRINCIPLES; GRID DATA; MOLECULAR DYNAMICS TRAJECTORIES; NON-ADIABATIC EFFECT; OXYGEN UPTAKE; STICKING COEFFICIENTS;

ADSORPTION; CALCULATIONS; COMPUTATIONAL CHEMISTRY; DENSITY FUNCTIONAL THEORY; DYNAMICS; MOLECULAR DYNAMICS; NEURAL NETWORKS; QUANTUM CHEMISTRY;

DISSOCIATION;

EID: 84860426972     PISSN: 13672630     EISSN: None     Source Type: Journal    
DOI: 10.1088/1367-2630/14/1/013050     Document Type: Article

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