Oxygen adsorption on β-cristobalita polymorph: ab initio modeling and semiclassical time-dependent dynamics

Journal of Physical Chemistry A

Volumn 113, Issue 52, 2009, Pages 15366-15375

  Rutigliano, M ^a   Zazza, C ^b   Sanna, N ^b   Pieretti, A ^b   Mancini, G ^a,c   Barone, V ^c   Cacciatore, M ^a  

^a UNIVERSITY OF BARI   (Italy)

^b CASPUR   (Italy)

^c SCUOLA NORMALE SUPERIORE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MODELING; AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; ADSORPTION DYNAMICS; ADSORPTION STATE; ADSORPTION/DESORPTION; ATOMIC OXYGEN; COLLISION DYNAMICS; CRISTOBALITE SILICA; CRISTOBALITES; DE-EXCITATIONS; DIFFERENT SIZES; ELECTRONIC STRUCTURE CALCULATIONS; HIGH-ENERGY BARRIERS; IMPACT ENERGY; INTERACTION POTENTIALS; MULTIPHONONS; OXYGEN ADSORPTION; SEMICLASSICAL APPROACHES; SILICA CLUSTERS; STABLE ADSORPTION; TIME-DEPENDENT DYNAMICS; TRAJECTORY CALCULATIONS;

BINDING ENERGY; CHEMISORPTION; COMPLEXATION; CRYSTAL ATOMIC STRUCTURE; DYNAMICS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GAS ADSORPTION; MOLECULAR DYNAMICS; SILICA; SILICATE MINERALS;

MOLECULAR OXYGEN;

EID: 73949090469     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9066026     Document Type: Article

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