Abstract
Hybrid density-functional calculations are performed to study the structural and electronic properties of clusters. Three isomers with and symmetries are considered. They are and were believed to be the ground state of in literature. Our studies agree with the most recent local-density-approximation calculation, and show that the 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 isomer can be distinguished from the other two isomers experimentally by the VIP measurement, and the isomer by the VEA measurement.
- Received 30 May 2000
DOI:https://doi.org/10.1103/PhysRevA.62.045201
©2000 American Physical Society