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

doi:10.1063/1.4923316

AIP Advances (Jun 2015)

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

Affiliations

Wei Qin: Laboratory of Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory, and College of Physics, Qingdao University, Qingdao, Shandong 266071, P. R. China
Wen-Cai Lu: Laboratory of Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory, and College of Physics, Qingdao University, Qingdao, Shandong 266071, P. R. China
Lin-Hua Xia: Laboratory of Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory, and College of Physics, Qingdao University, Qingdao, Shandong 266071, P. R. China
Li-Zhen Zhao: Laboratory of Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory, and College of Physics, Qingdao University, Qingdao, Shandong 266071, P. R. China
Qing-Jun Zang: Laboratory of Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory, and College of Physics, Qingdao University, Qingdao, Shandong 266071, P. R. China
C. Z. Wang: Department of Physics and Astronomy and Ames Laboratory-U.S. DOE and, Iowa State University, Ames, Iowa 50011, USA
K. M. Ho: Department of Physics and Astronomy and Ames Laboratory-U.S. DOE and, Iowa State University, Ames, Iowa 50011, USA

DOI: https://doi.org/10.1063/1.4923316
Journal volume & issue: Vol. 5, no. 6
pp. 067159 – 067159-9

Abstract

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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.

Published in AIP Advances

ISSN: 2158-3226 (Online)
Publisher: AIP Publishing LLC
Country of publisher: United States
LCC subjects: Science: Physics
Website: http://aipadvances.aip.org/

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