Car-Parrinello simulations of Prussian blue: Structure, dynamics, and electronic properties

Journal of Physical Chemistry C

Volumn 115, Issue 28, 2011, Pages 13560-13565

  Schulte, Marius ^a   Frank, Irmgard ^b  

^a UNIVERSITY OF MUNICH   (Germany)

^b LEIBNIZ UNIVERSITY HANNOVER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; CAR-PARRINELLO SIMULATION; KOHN-SHAM ORBITALS; METAL ORGANIC FRAMEWORK; NANO-SIZED; PRUSSIAN BLUE; WATER MOLECULE;

ELECTRONIC PROPERTIES; MOLECULAR DYNAMICS;

MOLECULES;

EID: 79960413128     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp1110696     Document Type: Article

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