Electronic Structure, Chemical Bond and Property of TATB and DATB
Electronic structure, chemical bond and property of TATB and DATB are studied by density function and discrete variational (DFT-DVM) method. The ions in TATB are with positive and negative charges in turns in the whole molecule. As the electronegativity of H is less than that of N, there are obvious changes of ionic charge of DATB from TATB, and it is very limited in DATB that the ions are with positive and negative charges in turns. The hydrogen bond strength of O-H(-C) in DATB is same as that among the molecule of TATB, and about 10 times less than that in the molecule of TATB. Comparing with the density of state (DOS) of TATB, there are impurity peaks in the energy gap near Fermi level of DATB, as the symmetry of DATB is lower than that of TATB. DATB is less stable than TATB as the differences between them in change distribution, structure of DOS, symmetry and strengths of ionic, covalent bonds and hydrogen bond of the molecule.
TATB DATB electronic structure chemical bond stability
MIN Xinmin REN Yi LIU Hanxing HUANG Yigang WAN Xiaochuan
Department of Applied Chemistry, school of science, Wuhan University of Technology, Wuhan 430070, Ch State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, Sichuan, Chi
国际会议
西安
英文
236-239
2007-10-23（万方平台首次上网日期，不代表论文的发表时间）