Properties of Water Clusters on a Graphite Sheet
Properties of Water Clusters on a Graphite Sheet
复制标题
石墨片上水分子团的性质
DOI：
10.1007/978-3-662-05231-0_7
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发表时间：
2003
期刊：
影响因子：
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通讯作者：
K. Jordan
中科院分区：
文献类型：
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作者：
K. Karapetian;K. Jordan
用多体极化势模型研究了石墨片上的H2O单体与（H2O）n=2-6簇的相互作用。预测石墨薄片上的水团簇具有与分离的气相团簇相似的几何形状。在水六聚体的情况下，预测在可极化石墨表面上最稳定的异构体是“开卷”异构体，其次是环、“棱镜”和“笼”异构体，其稳定性下降。相反，在气相中，水六聚体最稳定的异构体具有棱柱和笼状结构，其次是书状和环状异构体。当水分子与石墨表面结合时，其相对稳定性的变化主要是由水分子与石墨表面之间的分散相互作用引起的。
A many-body polarizable potential model has been used to investigate the interaction of the H2O monomer and the (H2O)n=2-6clusters with a graphite sheet. The water clusters on the graphite sheet are predicted to have geometries similar to those of the isolated gas-phase clusters. In the case of the water hexamer, the most stable isomer on the polarizable graphite surface is predicted to be the “open-book” species, followed by the ring, “prism” and “cage” isomers in terms of decreasing stability. In contrast, in the gas-phase, the most stable isomers of the water hexamer have prism and cage structures, followed by the book and ring isomers. The changes in the relative stability of water clusters when bound to the graphite surface arise primarily from dispersion interactions between the water molecules and the surface.
H. Hosoya：J. 计算机。
DOI：
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