Structural evolutions and electronic properties of AunGd (n = 6–15) small clusters: A first principles study*

Project supported by the National Basic Research Program of China (Grant No. 2014CB643703), the National Natural Science Foundation of China (Grant Nos. 11464008 and 51401060), the Natural Science Foundation of Guangxi Zhuang Autonomous Region, China (Grant Nos. 2014GXNSFGA118001 and 2016GXNSFGA380001), and the Guangxi Provincial Key Laboratory of Information Materials (Grant Nos. 1210908-215-Z and 131022-Z).

Zhang Han-Xing1, 2, Hu Chao-Hao1, 2, †, Wang Dian-Hui1, 2, Zhong Yan1, 2, Zhou Huai-Ying1, 2, Rao Guang-Hui1, 2
       

Calculated HOMO–LUMO energy gaps of the ground state AunGd and pure Aun + 1 clusters.