Theoretical study of 3d-metal mononitrides using DFT method

International Journal of Quantum Chemistry

Volumn 107, Issue 1, 2007, Pages 212-218

  Chaudhari, Ajay ^a   Lee, Shyi Long ^a  

^a NATIONAL CHUNG CHENG UNIVERSITY   (Taiwan)

Author keywords

DFT; Electron affinity; Mononitrides; Natural orbital population analysis

Indexed keywords

BINDING ENERGY; COMPUTATIONAL GEOMETRY; DIMERS; IONIZATION; NATURAL FREQUENCIES; PROBABILITY DENSITY FUNCTION;

3D METAL MONONITRIDES; DENSITY FUNCTIONAL THEORY (DFT); ELECTRON AFFINITY; MONONITRIDES; NATURAL ORBITAL POPULATION ANALYSIS;

TRANSITION METAL COMPOUNDS;

EID: 33751511762     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21060     Document Type: Article

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