水在石墨(0001)面簇模型桥位上吸附的量子化学研究

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.

The Quantum Chemical Study of Molecular Water Adsorption on the Bridge Site of Graphite Surface(0001)

Ab initio molecular orbital method is used to theoretically investigate the interaction of water with the bridge site of graphite surface (0001). The adsorption energies in different directions are calculated at 6 31G * basis set level using C 6H 8 cluster. The results indicate that the interaction between water and graphite is weak and they belong to the physicosorption system. On the surface with no charge or with negative charges, when the atom H of the water is near the surface, there is a minimum point on the potential energy surface; while on the surface with the positive charges, when the atom O is near the surface, there exists a stable adsorption point. Whether the surface carries negative charges or positive charges, the interaction between the water and the graphite surface is strengthened.