First-principles study of superabundant vacancy formation in metal hydrides

Journal of the American Chemical Society

Volumn 127, Issue 27, 2005, Pages 9808-9817

  Zhang, Changjun ^a   Alavi, Ali ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALLOYS; ELECTRONIC STRUCTURE; ENTROPY; METALS; PRECIOUS METALS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; SURFACE CHEMISTRY;

ATOMIC MECHANISMS; PURE METALS; SUPERABUNDANT VACANCIES (SAV) FORMATION; VACANCY FORMATION ENERGIES;

HYDRIDES;

ALLOY; COPPER COMPLEX; GOLD COMPLEX; IRIDIUM COMPLEX; METAL COMPLEX; NICKEL COMPLEX; PALLADIUM COMPLEX; PLATINUM COMPLEX; RHODIUM DERIVATIVE; SILVER DERIVATIVE;

ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; ENTROPY; EQUILIBRIUM CONSTANT; PRESSURE; TEMPERATURE; THERMODYNAMICS;

EID: 22144476161     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja050475w     Document Type: Article

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