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用量子化学从头计算方法对水在石墨（０００１）面上不同吸附位的吸附进行了研究．在计算中，分别用原子簇Ｃ１３Ｈ９、Ｃ１６Ｈ１０、Ｃ１２Ｈ１２模拟石墨表面，在６－３１Ｇ水平上计算了水在表面顶位、桥位及洞位上的吸附能量．研究表明：水在石墨面上的吸附很弱，且在不同吸附位的吸附能量近似相等，说明了对吸附位无选择性，属于物理吸附；在中性或带负电荷的石墨表面，当水分子中的氢端靠近表面时，体系存在一能量最低点，而在带正电荷的表面，当氧原子靠近表面时，存在稳定的吸附点；无论正负，表面所带电荷均增强了水分子与表面的相互作用．
Absorption of water at different adsorption sites on the (0001) surface of graphite was investigated by ab initio quantum chemistry method. In the calculation, the surface of graphite was simulated by atomic clusters C13H9, C16H10 and C12H12 respectively, and the adsorption energy of water on the surface top, bridge and hole was calculated at the level of 6-31G. The results show that the adsorption of water on the graphite surface is very weak, and the adsorption energies at different adsorption sites are approximately the same, indicating that there is no selectivity to the adsorption sites, which belongs to physical adsorption. On neutral or negatively charged graphite surfaces, When the hydrogen end of the molecule is close to the surface, the system has a lowest energy point. On the positively charged surface, when the oxygen atom is close to the surface, there is a stable adsorption point; both the positive and negative charges increase the water molecules Interaction with the surface.