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Ab initio study of electronic structure and optical properties of heavy-metal azides: TlN3, AgN3, and CuN3

✍ Scribed by Weihua Zhu; Heming Xiao

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
211 KB
Volume
29
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

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. Β© 2007 Wiley Periodicals, Inc. J Comput Chem, 2008

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