Hybrid density-functional study of Si13 clusters

Ke Deng, Jinlong Yang, Lanfeng Yuan, and Qingshi Zhu
Phys. Rev. A 62, 045201 – Published 15 September 2000
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Abstract

Hybrid density-functional calculations are performed to study the structural and electronic properties of Si13 clusters. Three isomers with Cs,C2v, and C3v symmetries are considered. They are and were believed to be the ground state of Si13 in literature. Our studies agree with the most recent local-density-approximation calculation, and show that the Cs isomer has the lowest energy among the three isomers. The vertical ionization potential (VIP) and vertical electron affinity (VEA) are calculated and analyzed for the three isomers. The results suggest that the C2v isomer can be distinguished from the other two isomers experimentally by the VIP measurement, and the C3v isomer by the VEA measurement.

  • Received 30 May 2000

DOI:https://doi.org/10.1103/PhysRevA.62.045201

©2000 American Physical Society

Authors & Affiliations

Ke Deng, Jinlong Yang*, Lanfeng Yuan, and Qingshi Zhu

  • Open Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, People’s Republic of China

  • *Corresponding author. Email address: jlyang@ustc.edu.cn

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Vol. 62, Iss. 4 — October 2000

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