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碱金属在石墨烯表面吸附,迁移行为的第一性原理研究
Adsorption and diffusion behavior of alkali metal adatoms on graphene: A first–principle study
摘要点击 131  全文点击 35  投稿时间:2016-10-12  修订日期:2016-11-08
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DOI编号  
中文关键词   第一性原理  石墨烯  吸附  迁移
英文关键词   first principle  graphene  adsorption  diffusion
基金项目   国家自然科学基金(51562031)、内蒙古自然科学基金(2015MS0550)、内蒙古自治区教育厅(NJZY153)和包头科 技基金(2012Z1006-2)
作者单位E-mail
谭心 内蒙古科技大学机械工程学院 1620862645@qq.com 
李璇 内蒙古科技大学机械工程学院 1620862645@qq.com 
于长永 内蒙古科技大学机械工程学院  
中文摘要
    利用基于密度泛函理论的第一性原理方法计算了3种碱金属(Li,Na,K)在石墨烯表面的吸附性质,迁移行为和电学性质。结果表明:3种碱金属在石墨烯表面的最稳定吸附位都是H位;吸附过程中电荷由碱金属原子向石墨烯片层转移。Li→Na→K,吸附能先减小再增大,吸附的强弱顺序为Li−石墨烯体系强于K −石墨烯体系和Na−石墨烯体系;体系的离子性逐渐增强;碱金属原子在石墨烯表面的迁移激活能逐渐降低,迁移行为更容易实现。
英文摘要
    The adsorption and diffusion behavior of three different alkali metal adatoms (Li, Na and K) at three high symmetry sites on graphene were systematically investigated by the first principle method based on density functional theory (DFT). Electronic properties were calculated. All the three alkali adatoms (Li, Na and K) preferred to adsorb at the H site of graphene. The charge transferred from alkali metal adatoms to graphene when adatoms adsorbed on graphene. Li→Na→K, the adsorption energy initially decreased and then increased with increasing atomic number of alkali metal atom along the group series. The adsorption of Li−graphene system was stronger than that of Na−graphene system and K−graphene system. The degree of ionic property of alkali metal−graphene system increased. The decrease in diffusion energy indicated that diffusion behavior of alkali metal adatoms on the surface of graphene was increasingly easy to take place.

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