Based on first-principles calculations, the adsorption and diffusion behavior of non-noble (Fe, Co, Ni and Cu) and noble (Ru, Rh, Pt and Pd) metal single atom on graphyne were performed. The hole formed by 12C-hexagon ring was found to be the most stable adsorption site. Strong interactions were also verified by bader charge analyses, charge difference density and density of states. Furthermore, the diffusion properties and growth modes of single metal adatoms were studied. With the adsorption on the most stable site getting stronger, the diffusion will get more difficult. The single adatoms diffuse difficultly at room temperature except Pd adatom. Moreover, results imply that Fe, Co, Cu, Ru, Rh, Pt and Pd adatoms present a tendency to grow 3D cluster while Ni adatom shows a tendency to grow 2D metal sheet at high concentration. Results imply graphyne could be a promise candidate substrate for most transition metal atoms.

基于第一性原理计算，进行了非贵金属（Fe，Co，Ni和Cu）和贵金属（Ru，Rh，Pt和Pd）金属单原子在石墨烯上的吸附和扩散行为。发现由12C-六角环形成的孔是最稳定的吸附位点。较差的电荷分析，电荷差密度和状态密度也证实了强相互作用。此外，研究了单金属原子的扩散特性和生长方式。随着最稳定位置上的吸附越来越强，扩散将变得更加困难。除钯吸附原子外，单个吸附原子在室温下很难扩散。此外，结果暗示Fe，Co，Cu，Ru，Rh，Pt和Pd吸附原子呈现出生长3D簇的趋势，而Ni吸附原子呈现出在高浓度下生长2D金属板的趋势。