Development of a transferable variable charge potential for the study of energy conversion materials FeF 2 and FeF 3

Journal of Physical Chemistry C

Volumn 115, Issue 49, 2011, Pages 24198-24205

  Ma, Ying ^a,b   Lockwood, Glenn K ^b   Garofalini, Stephen H ^b  

^a XIANGTAN UNIVERSITY   (China)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC CHARGE; BOND CHARACTERISTICS; CHARGE POTENTIALS; ELASTIC PROPERTIES; EXPERIMENTAL DATA; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FIXED CHARGES; MOLECULAR DYNAMICS SIMULATIONS; SURFACE ENERGIES; TWO LAYERS;

COMPUTER SIMULATION; ENERGY CONVERSION; MOLECULAR DYNAMICS; SURFACE CHEMISTRY;

CALCULATIONS;

EID: 83455162686     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp207181s     Document Type: Article

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