作者：Wei Qin, Wen-Cai Lu, Lin-Hua Xia, Li-Zhen Zhao, Qing-Jun Zang
關(guān)鍵字：GenM clusters; genetic algorithm; adsorption energy
論文來源：期刊
具體來源：AIP Advance
發(fā)表時(shí)間：2015年
The lowest-energy structures of neutral and cationic GenM (n = 9, 10; M = Si, Li, Mg, Al, Fe, Mn, Pb, Au, Ag, Yb, Pm, and Dy) clusters were studied by genetic algorithm (GA) and first-principles calculations. The calculation results show that all the metal atoms and Si are energetically favorable for doping into Ge9 and Ge10 clusters. The structures of most of the metal-doped Ge clusters can be viewed as adding or substituting metal atom on the surface of the corresponding most stable Gen cluster, with exception that neutral and cationic FeGe9,10 and MnGe9,10 clusters as well as Ge10Al are cage-like with the metal atom encapsulated in the cage. Such cage-like transition metal doped Gen clusters are shown to have higher adsorption energy and thermal stability. And the clusters Ge9, 10Fe and Ge9Si may be used as building blocks in the application of cluster-assembled nanomaterials because of their high stabilities.