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Nonlinear optical properties of Aun−mMm (M=Ag, Cu; m=1, 2) clusters
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Xu, Ying, Xu, Can, Zhou, Tao and Cheng, Chuan (2009) Nonlinear optical properties of Aun−mMm (M=Ag, Cu; m=1, 2) clusters. Journal of Molecular Structure : THEOCHEM, 893 (1-3). pp. 88-92. doi:10.1016/j.theochem.2008.09.032 ISSN 0166-1280.
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Official URL: http://dx.doi.org/10.1016/j.theochem.2008.09.032
Abstract
Pure Aun (n = 10, 16) and their alloyed clusters Aun−mMm (M = Ag, Cu; m = 1, 2) are theoretically investigated for the structural characteristics, electronic properties, and nonlinear optical properties using density-functional theory (DFT) at B3LYP/LanL2DZ level. Doping exhibits little effect on structural characteristics and energy gaps but enormous augmenting of the second-order nonlinear optical (NLO) coefficients. The primary causation of the enhancement of β is the lack of centro-symmetry feature in alloyed clusters. Time-dependent density-functional theory (TD-DFT) analysis at the same basis set show doping increases the ground to excited state transition electric dipole moments and transition dipoles, which make important roles in enhancing the second-order NLO coefficients. Increasing number of M atoms increases the NLO coefficients of clusters because the M atoms act as electron donors in alloyed clusters. Increasing the length of clusters can also augment the β values in our investigation. The reported effect can be utilized to design effective gold-based alloyed clusters for NLO applications.
Item Type: | Journal Article | ||||||
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Divisions: | Faculty of Science, Engineering and Medicine > Engineering > WMG (Formerly the Warwick Manufacturing Group) | ||||||
Journal or Publication Title: | Journal of Molecular Structure : THEOCHEM | ||||||
Publisher: | Elsevier | ||||||
ISSN: | 0166-1280 | ||||||
Official Date: | 15 January 2009 | ||||||
Dates: |
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Volume: | 893 | ||||||
Number: | 1-3 | ||||||
Page Range: | pp. 88-92 | ||||||
DOI: | 10.1016/j.theochem.2008.09.032 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Restricted or Subscription Access |
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