Zhu Zhong Hua, Lu Gao Qing, Wang Fu Yang
ARC Centre for Functional Nanomaterials, School of Engineering, University of Queensland, QLD 4072, Australia.
J Phys Chem B. 2005 Apr 28;109(16):7923-7. doi: 10.1021/jp044407s.
In this work, the different adsorption properties of H and alkali metal atoms on the basal plane of graphite are studied and compared using a density functional method on the same model chemistry level. The results show that H prefers the "on-top site" while alkali metals favor the "middle hollow site" of graphite basal plane due to the unique electronic structures of H, alkali metals, and graphite. H has a higher electronegativity than carbon, preferring to form a covalent bond with C atoms, whereas alkaline metals have lower electronegativity, tending to adsorb on the highest electrostatic potential sites. During adsorption, there are more charges transferred from alkali metal to graphite than from H to graphite.
在本工作中，使用相同模型化学水平的密度泛函方法研究并比较了H和碱金属原子在石墨基面的不同吸附特性。结果表明，由于H、碱金属和石墨独特的电子结构，H倾向于占据“顶位”，而碱金属更倾向于占据石墨基面的“中间空位”。H的电负性高于碳，更倾向于与C原子形成共价键，而碱金属的电负性较低，倾向于吸附在最高静电势位点上。在吸附过程中，从碱金属转移到石墨的电荷比从H转移到石墨的电荷更多。
