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Article

Effect of Alkali Metal Atoms Doping on Structural and Nonlinear Optical Properties of the Gold-Germanium Bimetallic Clusters

The Key Laboratory for Surface Engineering and Remanufacturing in Shaanxi Province, School of Chemical Engineering, Xi’an University, Xi’an 710065, China
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Nanomaterials 2017, 7(7), 184; https://doi.org/10.3390/nano7070184
Received: 16 June 2017 / Revised: 8 July 2017 / Accepted: 10 July 2017 / Published: 17 July 2017
(This article belongs to the Special Issue Semiconductor Core/Shell Nanocrystals for Optoelectronic Applications)
A new series of alkali-based complexes, [email protected]nAu (AM = Li, Na, and K), have been theoretically designed and investigated by means of the density functional theory calculations. The geometric structures and electronic properties of the species are systematically analyzed. The adsorption of alkali metals maintains the structural framework of the gold-germanium bimetallic clusters, and the alkali metals prefer energetically to be attached on clusters’ surfaces or edges. The high chemical stability of [email protected]12Au is revealed by the spherical aromaticity, the hybridization between the Ge atoms and Au-4d states, and delocalized multi-center bonds, as well as large binding energies. The static first hyperpolarizability (βtot) is related to the cluster size and geometric structure, and the [email protected]nAu (AM = Na and K) clusters exhibit the much larger βtot values up to 13050 a.u., which are considerable to establish their strong nonlinear optical (NLO) behaviors. We hope that this study will promote further application of alkali metals-adsorbed germanium-based semiconductor materials, serving for the design of remarkable and tunable NLO materials. View Full-Text
Keywords: semiconductor clusters; electronic structures; chemical bondings; spherical aromaticity; NLO properties semiconductor clusters; electronic structures; chemical bondings; spherical aromaticity; NLO properties
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MDPI and ACS Style

Li, X.; Li, S.; Ren, H.; Yang, J.; Tang, Y. Effect of Alkali Metal Atoms Doping on Structural and Nonlinear Optical Properties of the Gold-Germanium Bimetallic Clusters. Nanomaterials 2017, 7, 184. https://doi.org/10.3390/nano7070184

AMA Style

Li X, Li S, Ren H, Yang J, Tang Y. Effect of Alkali Metal Atoms Doping on Structural and Nonlinear Optical Properties of the Gold-Germanium Bimetallic Clusters. Nanomaterials. 2017; 7(7):184. https://doi.org/10.3390/nano7070184

Chicago/Turabian Style

Li, Xiaojun; Li, Shuna; Ren, Hongjiang; Yang, Juxiang; Tang, Yongqiang. 2017. "Effect of Alkali Metal Atoms Doping on Structural and Nonlinear Optical Properties of the Gold-Germanium Bimetallic Clusters" Nanomaterials 7, no. 7: 184. https://doi.org/10.3390/nano7070184

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