Zhao Guo-Zheng, Li Hui-Li, Jia Jian-Feng, Wu Hai-Shun, Lu Ming
Key Laboratory of Magnetic Molecules, Magnetic Information Materials Ministry of Education, The School of Chemistry and Material Science, Shanxi Normal University Linfen 041004 PR China
School of Chemical Engineering, Nanjing University of Science and Technology Nanjing 210094 China.
RSC Adv. 2019 Apr 15;9(21):11745-11754. doi: 10.1039/c9ra00989b. eCollection 2019 Apr 12.
Herein, the adsorption modes and electronic structures of TATB/Al (111) systems were investigated using the density functional theory (DFT) approach. We found that chemical adsorption led to the decomposition of the TATB molecule on the Al surface by four adsorption modes. All the adsorption configurations were accompanied by fractures of the N-O bonds in the nitro groups. In addition, there was a hydrogen atom transfer for 5P. For parallel and vertical adsorptions, the TATB molecules favored planar or quasi-planar structures. The order of total energy with BSSE correction matches well with the order of adsorption energy. The absolute values of energy and adsorption energy of 6P and 6V are highest in the parallel and vertical adsorption systems, respectively. Electrons are transferred from the Al (111) surface to the TATB molecule; this results in the activation of TATB on the Al (111) surface and obvious augmentation of the PDOS (partial density of states) peaks of the N and O atoms. From the Al (111) surface to the TATB molecule, the transfer of the electrons of 4P (14.00) and 6V (9.04) is largest for the parallel and vertical adsorptions, respectively.
在此，采用密度泛函理论（DFT）方法研究了TATB/Al(111)体系的吸附模式和电子结构。我们发现化学吸附导致TATB分子在Al表面通过四种吸附模式发生分解。所有吸附构型都伴随着硝基中N - O键的断裂。此外，对于5P存在氢原子转移。对于平行吸附和垂直吸附，TATB分子倾向于平面或准平面结构。经BSSE校正后的总能量顺序与吸附能顺序匹配良好。在平行吸附体系和垂直吸附体系中，6P和6V的能量绝对值和吸附能绝对值分别最高。电子从Al(111)表面转移到TATB分子；这导致TATB在Al(111)表面活化，并且N和O原子的PDOS（态密度）峰明显增强。从Al(111)表面到TATB分子，对于平行吸附和垂直吸附，4P（14.00）和6V（9.04）的电子转移量分别最大。
