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化学学报
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化学学报 ›› 2002, Vol. 60 ›› Issue (7): 1209-1214. 上一篇    下一篇

研究论文

TATB固体与表面吸附水的相互作用研究

姬广富;肖鹤鸣;董海山   

  1. 南京理工大学化学系,南京(210094);中国工程物理研究院化工材料研究所,绵 阳(621900)
  • 发布日期:2002-07-15

A Study on the Interaction of TATB Solid Surface with Adsorbed Water

Ji Guangfu;Xiao Heming;Dong Haishan   

  1. Nanjing University of Science & Technology, Department of Chemistry, Nanjing(210094);Institute of Chemical Materials, Chinese Academy of Engineering Physics,Mianyang(621900)
  • Published:2002-07-15

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527

被引次数

47 | 12

TATB（1，3，5-三氨基-2，4，6-三硝基苯）是最著名的耐热钝感炸药；水在 TATB表面的吸附作用研究具有理论和实用双重意义。在B3LYP/6-31G~（**）水平上 ，在对TATB晶体（001）表面作周期性计算的基础上经基组叠加误差（BSSE）校正 ，求得TATB的表面能为-19.90 kJ·mol~(-1)，与实验值良好相符；首次求得水在 TATB（001）面的吸附能为-10.25kJ·mol~(-1)；重点讨论了吸附前后能带和电子 结构的变化。

关键词: 硝基苯, 水, 吸附, 相互作用, 电子结构

1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) is the most famous thermo-resistant and insensitive explosive. TATB is always contacted with water in synthesis, uses and storage, especially in making PBX powders. The study of water absorption on TATB surface may have significance both in theory and practice. The periodic calculation of TATB (001) crystal surface was made at DFT-B3LYP/6-31G~(**) level. ON the basis of calibrating of Basis Set Superposition Error (BSSE), the surface energy was given as -19.90 kJ · mol~(-1), which is in agreement with the experimental result; the adsorption energy of water on TATB (001) surface (-10.25 kJ·mol~(-1)) was presented for the first time. The changes of banding and electronic structure, when water was adsorbed on the (001) surface of TATB crystalline, were discussed.

Key words: NITROBENZENE P, WATER, ADSORPTION, INTERACTIONS, ELECTRONIC STRUCTURE

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