Next Article in Journal
Application of Carbon Nanotubes in Chiral and Achiral Separations of Pharmaceuticals, Biologics and Chemicals
Previous Article in Journal
Nano-Silica Sol-Gel and Carbon Nanotube Coupling Effect on the Performance of Cement-Based Materials
Previous Article in Special Issue
Influence of Quantum Dot Concentration on Carrier Transport in ZnO:TiO2 Nano-Hybrid Photoanodes for Quantum Dot-Sensitized Solar Cells
Article Menu
Issue 7 (July) cover image

Export Article

Open AccessArticle
Nanomaterials 2017, 7(7), 184; doi:10.3390/nano7070184

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
*
Author to whom correspondence should be addressed.
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)
View Full-Text   |   Download PDF [5446 KB, uploaded 17 July 2017]   |  

Abstract

A new series of alkali-based complexes, AM@GenAu (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 Li@Ge12Au 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 AM@GenAu (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
Figures

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Supplementary material

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

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.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Nanomaterials EISSN 2079-4991 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top