Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, and Center for Biomolecules and Complex Molecular Systems, Flemingovo nám. 2, CZ-16610 Prague, Czech Republic.
Phys Chem Chem Phys. 2010 Jun 28;12(24):6438-44. doi: 10.1039/c001155j. Epub 2010 Apr 28.
The physical adsorption of molecules (C(2)H(2), C(2)H(4), C(2)H(6), C(6)H(6), CH(4), H(2), H(2)O, N(2), NH(3), CO, CO(2), Ar) on a graphite substrate has been investigated at the DFT/CC level of theory. The calculated DFT/CC interaction energies were compared with the available experimental data at the zero coverage limit. The differences between the DFT/CC results and experiment are within a few tenths of kJ mol(-1) for the most accurate experimental estimates (Ar, H(2), N(2), CH(4)) and within 1-2 kJ mol(-1) for the other systems (C(2)H(2), C(2)H(4), C(2)H(6), C(6)H(6), CO, CO(2)). For water-graphite and ammonia-graphite complexes, DFT/CC predicts interaction energies of 13 kJ mol(-1) in good accord with the DF-DFT-SAPT and DFT-D calculations. The relevance of the results obtained with the coronene model for the description of the physisorption on graphite surface was also studied.
在 DFT/CC 理论水平上研究了分子（C(2)H(2)、C(2)H(4)、C(2)H(6)、C(6)H(6)、CH(4)、H(2)、H(2)O、N(2)、NH(3)、CO、CO(2)、Ar）在石墨基底上的物理吸附。计算的 DFT/CC 相互作用能与零覆盖极限下的可用实验数据进行了比较。对于最准确的实验估计（Ar、H(2)、N(2)、CH(4))，DFT/CC 结果与实验之间的差异在几十分之一千焦每摩尔（kJ/mol）以内，对于其他系统（C(2)H(2)、C(2)H(4)、C(2)H(6)、C(6)H(6)、CO、CO(2))，差异在 1-2 kJ/mol 以内。对于水-石墨和氨-石墨复合物，DFT/CC 预测的相互作用能为 13 kJ/mol，与 DF-DFT-SAPT 和 DFT-D 计算结果非常吻合。还研究了使用冠状模型获得的结果对于描述石墨表面物理吸附的相关性。
