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用从头计算方法对水在石墨（０００１）面桥位上的吸附进行了研究．用Ｃ６Ｈ８原子簇模拟石墨表面，在６－３１Ｇ＊水平上计算了水在不同方向和位置上的吸附能量．研究表明：水在石墨面上的吸附很弱，属于物理吸附；在中性或带负电荷的石墨表面，当水分子中的氢原子靠近石墨面时，体系存在能量最小值，而在带正电荷的表面，当氧原子靠近石墨面时存在稳定的吸附点；不论表面带正电荷还是带负电荷，均对水分子的吸附起增强作用．
Adsorption of water on the (0001) plane bridge site was studied by ab initio method. The C6H8 clusters were used to simulate the surface of graphite, and the adsorption energies of water in different directions and positions were calculated at 6-31G * level. The results show that the adsorption of water on the graphite surface is very weak and belongs to the physical adsorption. On neutral or negatively charged graphite surface, the energy exists in the system when the hydrogen atoms in the water molecules are close to the graphite surface, The surface of the charge, when the oxygen atoms close to the graphite surface, there is a stable adsorption point; whether the surface is positively charged or negatively charged, are on the adsorption of water molecules play an enhanced role.