CAJ | 학술논문

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。
채용제일성원리계산토론료불동복개도하，존재공위결함화Si참잡시，석묵희흡부B원자적은정외형、전자결구화자성。계산표명，B원자흡부석묵희적은정흡부위위교위，흡부후표현위철자성；공위결함석묵희조성료현공건，결구불은정，잉여자구위령；B적흡부점거료C적공위，체계적능량대위강저，단인입공혈，자구불위령；석묵희참잡Si원자흡부B적흡부능원대우완정석묵희적정황，설명Si참잡능촉진B원자적흡부，동시츤저여B원자작용강렬，체계현시출자성，이차근사정반금속성。
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.