B原子吸附石墨烯的结构和性质  

Geometry and Properties of Boron Absorption on Graphene

作　　者：杜声玖[1] 王蜀霞[1] 刁凯迪[1] 廖中伟[1] 

机构地区：[1]重庆大学物理学院,重庆401331

出　　处：《重庆理工大学学报（自然科学）》2012年第7期105-109,共5页Journal of Chongqing University of Technology：Natural Science

摘　　要：采用第一性原理计算讨论了不同覆盖度下,存在空位缺陷和Si掺杂时,石墨烯吸附B原子的稳定外形、电子结构和磁性。计算表明,B原子吸附石墨烯的稳定吸附位为桥位,吸附后表现为铁磁性;空位缺陷石墨烯造成了悬空键,结构不稳定,剩余磁矩为零;B的吸附占据了C的空位,体系的能量大为降低,但引入空穴,磁矩不为零;石墨烯掺杂Si原子吸附B的吸附能远大于完整石墨烯的情况,说明Si掺杂能促进B原子的吸附,同时衬底与B原子作用强烈,体系显示出磁性,而且近似呈半金属性。First-principles calculations were carried out to study stable configurations, electronic structures, and magnetic behaviors of different converage, monovacancy and silicon doping on Boronadsorption on graphene. It is found that the most stable configuration of B absorbed on graphene is the bridge site and results in ferromagnetism. The vacancy of graphene brings about unsaturated bonds,which is not stable and results in no net magnetic moment. The B absorption occupies the site of vacancy, and reduces the total energy of the system, which leads to the electron hole and no net magnetic. When Silicon doping on graphene, the absorption energy of B atom is much larger than that of pure graphene, indicating that Silicon doping can promote the absorption of Boron. Moreover it actsstrongly of B and the graphene base, leading to net magnetic and Semi metallic.

关 键 词：石墨烯 吸附 Si掺杂 第一性原理 

分 类 号：O459[理学—无线电物理]