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Ab initio study of electronic structure and optical properties of heavy‐metal azides: TlN 3 , AgN 3 , and CuN 3
Author(s) -
Zhu Weihua,
Xiao Heming
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20682
Subject(s) - ab initio , chemistry , ionic bonding , density functional theory , electronic structure , valence (chemistry) , metal , ab initio quantum chemistry methods , valence electron , covalent bond , atomic physics , molecular physics , computational chemistry , electron , molecule , physics , ion , quantum mechanics , organic chemistry
Detailed ab initio studies on the electronic structure and optical properties of the heavy‐metal azides have been performed using density functional theory within the generalized gradient approximation. An analysis of band structure, density of states, charge transfer, and bond order shows that the heavy‐metal azides are ionic compounds but have covalent character. The valence bands of AgN 3 and CuN 3 are strongly dominated by Ag‐ and Cu‐d, respectively, but that of TlN 3 arises from the contributions of Tl‐s and terminal N‐p and not from Tl‐d. The real and imaginary parts of the dielectric function, adsorption coefficient, and electron energy‐loss spectra are calculated and compared with available experimental data. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008