Premium
Theoretical study of 3 d ‐metal mononitrides using DFT method
Author(s) -
Chaudhari Ajay,
Lee ShyiLong
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21060
Subject(s) - mulliken population analysis , chemistry , ionization energy , electron affinity (data page) , density functional theory , binding energy , atom (system on chip) , metal , basis set , atomic physics , population , transition metal , ionization , molecular orbital , electron configuration , computational chemistry , physics , molecule , ion , biochemistry , demography , organic chemistry , sociology , computer science , embedded system , catalysis
3d‐ Metal mononitrides are studied using the density functional theory method. The lowest spin state for these dimers is obtained using the B3LYP hybrid functional with the 6‐311+G* basis set. The equilibrium geometries, vibrational frequencies, binding energies, Mulliken, and natural orbital population analysis charges, natural orbital electronic configuration, electron affinity, and ionization potential are obtained. Mulliken as well as natural orbital population analysis charges indicate that for all dimers, in cations most of the positive charge localized on the transition metal atom where in anions most of the negative charge localized on nitrogen atom. The binding energies for 3d‐ metal mononitrides are higher than those for monocarbides and monoxides. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007