理论研究过渡金属原子修饰石墨炔材料的功能性  

Theoretical study on the functionality of transition metal atoms modified graphyne materials

作　　者：陈卫光 赵高 史金磊 张海泉 董博方 度世豪 高路洋 唐亚楠 CHEN Wei-Guang;ZHAO Gao;SHI Jin-Lei;ZHANG Hai-Quan;DONG Bo-Fang;DU Shi-Hao;GAO Lu-Yang;TANG Ya-Nan(Zhengzhou Key Laboratory of Low-Dimensional Micro-Nano Materials,College of Physics and Electronic Engineering,Zhengzhou Normal University,Zhengzhou 450044,China)

机构地区：[1]郑州师范学院物理与电子工程学院郑州市低维微纳米材料重点实验室,郑州450044

出　　处：《原子与分子物理学报》2022年第5期31-38,共8页Journal of Atomic and Molecular Physics

基　　金：河南省科技攻关项目(202102210201);河南省高等学校重点科研项目计划(20A140030);郑州师范学院本科教学改革研究重点项目(JXGGZD-65211448);教育部高等学校物理学类专业教学指导委员会固体物理课程教学研究项目(编号:JZW-19-GT-03);郑州师范学院青年骨干教师培养项目(2021XJGGJS08);郑州师范学院“大学生创新性实验计划”(DCZ2020012);河南省自然科学基金资助项目(22230042058)。

摘　　要：采用基于密度泛函理论中第一性原理方法分别对石墨炔负载过渡金属原子(M-gra)体系的稳定构型以及对多种气体小分子的灵敏度和选择性进行理论研究.计算结果表明金属原子吸附在孔洞结构的H2位具有高稳定性,不同种类的金属原子能够有效调控石墨炔体系的电子特性和具有不同的磁矩.比较气体分子的吸附能大小,M-gra衬底对O和OH表现出高的灵敏度,单个NO、NO_(2)和O_(2)的稳定性高于CO分子.此外,小分子吸附的M-gra体系具有金属、半金属和半导体特性,在电子和气敏器件领域具有潜在应用.Stable configurations of transition metal atom anchored graphyne(M-gra)systems and their sensitivities and selectivities for various small gas molecules are studied using the first-principles methods based on density functional theory.It is found that the adsorption of metal atoms at H2 site of the pore structure has high stability.Different types of metal atoms can effectively control the electronic property and magnetic moments of graphyne system.According to the adsorption energy values of gas molecules,the M-gra substrates exhibit high sensitivity for adsorbed O and OH,and the stability of individual NO,NO_(2)or O_(2)is more than that of CO molecule.In addition,the small molecules adsorbed M-gra systems exhibit the metal,semi-metal and semiconducting properties,which have potential applications in the field of electronics and gas sensors devices.

关 键 词：石墨炔 过渡金属原子 气体分子 电子性质 磁矩 

分 类 号：O469[理学—凝聚态物理]