Abstract
Electronic structure and bonding in anionic coinage metal clusters are investigated via density-functional calculations, focusing on an extensive set of isomers of , , and . While the ground states of and are three dimensional (3D), that of is planar, separated from the optimal 3D isomer by 0.5 eV. The simulated thermally weighted photoabsorption spectrum of is dominated by planar structures, and it agrees well with the measured one. The propensity of clusters to favor planar structures (with as large as 13) is correlated with strong hybridization of the atomic and orbitals due to relativistic effects.
- Received 3 January 2002
DOI:https://doi.org/10.1103/PhysRevLett.89.033401
©2002 American Physical Society