Citation: YIN Jun-Qing, LIU Zi-Zhong, LIU Hong-Xia, LIU Dong-Sheng, GE Xiang-Wei. DFT Study of Charge Effect on the Odd-even Oscillatory Behavior in Stabilities for Gold Clusters[J]. Chinese Journal of Structural Chemistry, ;2015, 34(4): 467-480. doi: 10.14102/j.cnki.0254-5861.2011-0548 shu

DFT Study of Charge Effect on the Odd-even Oscillatory Behavior in Stabilities for Gold Clusters

a.
a. College of Chemistry and Environment Science, Inner Mongolia Key Laboratory of Green Catalysis, Inner Mongolia Normal University, Hohhot 010022, China;
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b. College of Computer and Information Engineering, Inner Mongolia Normal University, Hohhot 010022, China

Received Date: 27 October 2014
Available Online: 11 November 2014
Fund Project: The project was supported by the National Natural Science Foundation of China (21063009) (21063009) the Natural Science Foundation of Inner Mongolia (2012MS0218) (2012MS0218) the Natural Science Foundation of Inner Mongolia (No. 2014BS0206) (No. 2014BS0206)

The comparative study of charge effect on the size-dependence stabilities of gold clusters Au_n^z (n=2~12, z=0/±1) in gas phase is performed at the M06-L/Lanl2dz level. The lowest-energy structures charged by -1, 0 and +1 are optimized. The result shows that the geometries of the clusters with over 7 atoms tend to be cake-like. From the two-to three-dimensional geometries, the oscillatory behaviors are exhibited in the structural and electronic properties with the most pronounced in energy gap. The amplitude for the positive clusters is bigger than both the neutral and negative clusters. The neutral clusters with even number of even-coordinated atoms are more stable than the neighbors with odd number of even-coordinated atoms, as is completely reversed for the charged clusters. The oscillatory behaviors for the charged clusters are opposite to that for the neutral clusters, as is attributed to the electron-paired effect.
- gold cluster,
- odd-even oscillatory,
- stability
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