Structures and stability of metal-doped GenM (n = 9, 10) clusters

• DOI: 10.1063/1.4923316
• Publication Date: 2015-06-26T18:08:37Z
• Authors: Wei Qin; Wen-Cai Lu; Lin-Hua Xia; Li-Zhen Zhao; Qing-Jun Zang; C. Z. Wang; K. M. Ho
• Keywords: Cationic polymerization; Thermal Stability

The lowest-energy structures of neutral and cationic GenM (n = 9, 10; M Si, Li, Mg, Al, Fe, Mn, Pb, Au, Ag, Yb, Pm Dy) clusters were studied by genetic algorithm (GA) first-principles calculations. calculation results show that doping the metal atoms Si into Ge9 Ge10 is energetically favorable. Most metal-doped Ge cluster can be viewed as adding or substituting atom on surface corresponding ground-state Gen clusters. However, FeGe9,10,MnGe9,10 Ge10Al are cage-like with encapsulated inside. Such transition doped shown to have higher adsorption energy thermal stability. Our suggest Ge9,10Fe Ge9Si would used building blocks in cluster-assembled nanomaterials because their high stabilities.