3 years ago

Atomic Structures and Electronic Properties of Large-Sized Ge N Clusters ( N  = 45, 50, 55, 60, 65, 70) by First-Principles Global Search

Di Wu, Ruili Shi, Qiuying Du, Xue Wu, Xiaoqing Liang, Xiaoming Huang, Linwei Sai, Jijun Zhao


A two-step unbiased global search was performed to explore the lowest-energy structures of large GeN clusters with N = 45–70 atoms. It has been revealed that the most stable structures for these large-sized Ge clusters are stuffed cages. Based on the lowest-energy structures, the theoretical results for the size-dependent structural transition, binding energy and ionization potential compare well with the available experimental data. Overall speaking, the structural characteristics and electronic properties of GeN clusters in the considered size range gradually approach the bulk limits, but still with certain deviations.

Publisher URL: https://link.springer.com/article/10.1007/s10876-019-01498-8

DOI: 10.1007/s10876-019-01498-8

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