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