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Gold As Hydrogen: Structural And Electronic Properties And Chemical Bonding In Si3au3+/0/- And Comparisons To Si3h3+/0/-, Boggavarapu Kiran, Xi Li, Hua-Jin Zhai, Lai-Sheng Wang
Gold As Hydrogen: Structural And Electronic Properties And Chemical Bonding In Si3au3+/0/- And Comparisons To Si3h3+/0/-, Boggavarapu Kiran, Xi Li, Hua-Jin Zhai, Lai-Sheng Wang
Physics Publications
A single Au atom has been shown to behave like H in its bonding to Si in several mono- and disilicon gold clusters. In the current work, we investigate the Au∕H analogy in trisilicon gold clusters, Si3Au+∕0∕−3. Photoelectron spectroscopy and density functional calculations are combined to examine the geometric and electronic structure of Si3Au−3. We find that there are three isomers competing for the ground state of Si3Au−3 as is the case for Si3H−3. Extensive structural searches show that the potential energy surfaces of the trisilicon gold clusters (Si3Au−3, Si3Au3, and Si3Au+3) are similar to those of the corresponding silicon …