Describing the Diverse Geometries of Gold from Nanoclusters to Bulk - A First-Principles-Based Hybrid Bond-Order Potential

Journal of Physical Chemistry C

Volumn 120, Issue 25, 2016, Pages 13787-13800

  Narayanan, Badri ^a   Kinaci, Alper ^a   Sen, Fatih G ^a   Davis, Michael J ^a   Gray, Stephen K ^a   Chan, Maria K Y ^a   Sankaranarayanan, Subramanian K R S ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CLUSTER ANALYSIS; GENETIC ALGORITHMS; GLOBAL OPTIMIZATION; MOLECULAR DYNAMICS; NANOCLUSTERS; THERMODYNAMICS;

BOND-ORDER POTENTIAL; CLUSTER CONFIGURATIONS; DIFFERENT LENGTH SCALE; EMPIRICAL FORCE FIELDS; INDEPENDENT PARAMETERS; LONG TIME SCALE DYNAMICS; MOLECULAR DYNAMICS SIMULATIONS; SHORT RANGE INTERACTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 84976878556     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.6b02934     Document Type: Article

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