The electrostatic field at a graphite surface and its effect on molecule-solid interactions
The electrostatic field at a graphite surface and its effect on molecule-solid interactions
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DOI：
10.1021/la00037a029
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发表时间：
1992
期刊：
影响因子：
3.9
通讯作者：
A. Vernov;W. Steele
中科院分区：
文献类型：
--
作者：
A. Vernov;W. Steele
有人认为，石墨基面中存在静电四极子阵列是合理的。导出了垂直于表面的理想四极子阵列与电荷、偶极子和四极子的相互作用的表达式。利用合理的能量函数参数数值，对两片石墨片、石墨基面上的水分子和石墨基面上的氮分子的最小势能进行了数值计算。当包含四极项时，这些能量会产生显着变化。特别是，研究表明，当将这种静电相互作用的合理估计添加到范德华能量中时，诸如自由平移的势垒和最小能量吸附位点的位置等量会发生变化。
It is argued that the presence of an array of electrostatic quadrupoles in the basal plane of graphite is plausible. Expressions are derived for the interaction of an array of ideal quadrupoles oriented perpendicular to the surface with a charge, a dipole, and a quadrupole. By use of reasonable numerical values for the parameters of the energy functions, numerical calculations are presented for the minimum potential energies of two graphitic sheets, a water molecule over the graphite basal plane, and a nitrogen molecule over the graphite basal plane. Significant changes in these energies are produced when the quadrupolar terms are included. In particular, it is shown that quantities such as the barriers to free translation and the locations of the minimum energy adsorption sites are altered when reasonable estimates of this electrostatic interaction are added to the van der Waals energies.