Density functional theory versus complete active space self-consistent field investigation of the half-metallic character of graphite-like and amorphous carbon nanoparticles

Journal of Physical Chemistry A

Volumn 118, Issue 34, 2014, Pages 7052-7057

  Khavryuchenko, Oleksiy V ^a,b   Khavryuchenko, Volodymyr D ^c   Peslherbe, Gilles H ^b  

^a TARAS SHEVCHENKO NATIONAL UNIVERSITY OF KYIV   (Ukraine)

^b Dept of Electrical and Computer Engineering   (Canada)

^c Computation Chemistry Group App 149 ^*  (Ukraine)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS CARBON; CARBON CLUSTERS; ELECTRONIC STRUCTURE; GRAPHITE; NANOPARTICLES;

ANTIFERRO-MAGNETICALLY COUPLED; CARBON NANO-PARTICLES; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; DFT CALCULATION; HALF-METALLIC CHARACTERS; HALF-METALLICITY; NANOSIZED CLUSTERS; SPIN CONTAMINATION;

DENSITY FUNCTIONAL THEORY;

EID: 84906828828     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp502207n     Document Type: Article

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