石墨烯上氯仿和溴仿分子的范德华密度泛函研究
A van der Waals density functional study of chloroform and bromoform on graphene
摘要：
计算研究了三卤甲烷、氯仿和溴仿在石墨烯上的吸附行为。该研究使用范德华密度泛函方法vdw-DF获得的吸附能和吸附结构的这些分子的环境问题。在这项研究中，发现氯仿吸附的H原子指向远离石墨烯，吸附能为357 meV（34.4 kJ/mol）。对于溴仿，计算的吸附能为404 meV（39.0 kJ/mol）。通过氯仿观察到的石墨烯的吸收率小，沿着石墨烯平面的吸附能的差异小于6meV。
英文摘要：
A calculational study of the trihalomethanes chloroform (CHCl_3) and bromoform (CHBr_3) adsorbed on graphene is presented. The study uses the van der Waals density functional method vdW-DF to obtain adsorption energies and adsorption structures for these molecules of environmental concern. In this study chloroform is found to adsorb with the H atom pointing away from graphene, with adsorption energy 357 meV (34.4 kJ/mol). For bromoform the calculated adsorption energy is 404 meV (39.0 kJ/mol). The corrugation of graphene as seen by chloroform is small, the difference in adsorption energy along the graphene plane is less than 6 meV.
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