Zhu Weihua, Xiao Heming
Institute for Computation in Molecular and Materials Science, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China.
J Comput Chem. 2008 Jan 30;29(2):176-84. doi: 10.1002/jcc.20682.
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 AgN3 and CuN3 are strongly dominated by Ag- and Cu-d, respectively, but that of TlN3 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.
利用广义梯度近似下的密度泛函理论，对重金属叠氮化物的电子结构和光学性质进行了详细的从头算研究。对能带结构、态密度、电荷转移和键级的分析表明，重金属叠氮化物是离子化合物，但具有共价特性。AgN3和CuN3的价带分别主要由Ag-d和Cu-d主导，但TlN3的价带源于Tl-s和末端N-p的贡献，而非Tl-d。计算了介电函数的实部和虚部、吸收系数和电子能量损失谱，并与现有的实验数据进行了比较。
