理论研究过渡金属原子修饰石墨炔材料的功能性

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、NO₂和O₂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.

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

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, NO2 or O2 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.