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journal article·2015-06-01Open access

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

Wei Qin, Wen-Cai Lu, Lin-Hua Xia, Li-Zhen Zhao, Qing-Jun Zang, C. Z. Wang, K. M. Ho

AIP Advances· Volume 5· Issue 6
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Source abstract

Abstract

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 doping of the metal atoms and Si into Ge9 and Ge10 clusters is energetically favorable. Most of the metal-doped Ge cluster structures can be viewed as adding or substituting metal atom on the surface of the corresponding ground-state Gen clusters. However, the neutral and cationic FeGe9,10,MnGe9,10 and Ge10Al are cage-like with the metal atom encapsulated inside. Such cage-like transition metal doped Gen clusters are shown to have higher adsorption energy and thermal stability. Our calculation results suggest that Ge9,10Fe and Ge9Si would be used as building blocks in cluster-assembled nanomaterials because of their high stabilities.
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Research context

Nanomaterials

OpenAlex topics: Advanced Chemical Physics Studies · Graphene research and applications · Catalytic Processes in Materials Science

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Qingdao University 1 Laboratory of Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory, and College of Physics, , Qingdao, Shandong 266071, P. R. China

Jilin University 2 State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, , Changchun, Jilin 130021, P. R. China

Iowa State University 3 Department of Physics and Astronomy and Ames Laboratory-U.S. DOE and, , Ames, Iowa 50011, USA

Funding

Postdoctoral Application Research Program of Qingdao of China · National Natural Science Foundation of China · China Postdoctoral Science Foundation

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