首 页  |  期刊简介  |  投稿须知  |  专家审稿  |  编者登陆  |  公告信息  |  联系我们
 
氮掺杂双层石墨烯吸附钠的第一性原理研究
氮掺杂双层石墨烯吸附钠的第一性原理研究
摘要点击 107  全文点击 28  投稿时间:2017-06-07  修订日期:2017-08-03
查看全文  查看/发表评论  下载PDF阅读器
DOI编号  
中文关键词   第一性原理  石墨烯  N掺杂双层石墨烯  Na吸附  掺杂浓度
英文关键词   first principle  graphene  nitrogen doped bilayer graphene  adsorption of Na  doping concentration
基金项目   江苏高校“青蓝工程”资助
作者单位E-mail
孟玲  lyg_mengling@qq.com 
中文摘要
    采用密度泛函理论(DFT)的第一性原理方法,对Na在本征双层石墨烯(PBLG)和不同掺杂浓度的N掺杂石墨烯(NBLG)表面的吸附性质进行了研究。确定了不同N掺杂浓度时NBLG的最稳定N分布结构,计算了Na在PBLG和不同掺杂浓度的NBLG表面的吸附能。计算结果表明,N原子掺杂倾向于取代对位或次临近位置的C原子,并与下层C原子相对;随着N掺杂浓度的增加,吸附高度逐渐增加,且与掺杂N原子分布相匹配;Na在PBLG表面吸附使平均层间距增加,而在NBLG表面吸附使之减小;Na与C27N9表面的结合最稳定。
英文摘要
    The adsorption properties of Na on the surfaces of pristine bilayer graphene (PBLG) and N doped bilayer graphene (NBLG) with different doping concentrations were studied by using the first principles method based on density functional theory (DFT). The most stable N distribution structures of NBLG at different N doping concentrations were determined, and the adsorption energies of Na on the surfaces of PBLG and NBLG with different doping concentrations were calculated. The results reveal that doping N atoms tend to replace the C atoms at the para or sub-adjacent positions and relative to the C atoms of lower layer graphene. With the increase in the N doping concentration, the adsorption heights increase gradually and match the distribution for doping N atoms. Na adsorption on the surface of PBLG increases the average interlayer spacing, while the adsorption on the surface of NBLG decreases it. The binding between Na and the surface of C27N9 is the most stable.

您是第 2885657 位访客
版权所有 @ 2006《原子与分子物理学报》编辑部
通讯地址:四川省成都市武侯区四川大学收发服务中心378号信箱   邮编:610065
电话:3094757965  传真:  E-mail:jamp@scu.edu.cn
本系统由北京勤云科技发展有限公司设计