An SCC-DFTB repulsive potential for various ZnO polymorphs and the ZnO-water system

Journal of Physical Chemistry C

Volumn 117, Issue 33, 2013, Pages 17004-17015

  Hellström, Matti ^a   Jorner, Kjell ^a   Bryngelsson, Maria ^a   Huber, Stefan E ^a,b   Kullgren, Jolla ^a   Frauenheim, Thomas ^c   Broqvist, Peter ^a  

^a UPPSALA UNIVERSITY   (Sweden)

^b UNIVERSITY OF INNSBRUCK   (Austria)

^c UNIVERSITY OF BREMEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COORDINATION NUMBER; DENSITY-FUNCTIONAL LEVEL; EFFICIENT SCHEMES; OPTIMIZED PARAMETER; REPULSIVE POTENTIALS; SELF-CONSISTENT CHARGES; TIGHT-BINDING CALCULATIONS; WATER ADSORPTION;

NANOWIRES; ZINC SULFIDE;

ZINC OXIDE;

EID: 84883162170     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp404095x     Document Type: Article

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