期刊
PHYSICAL REVIEW B
卷 62, 期 4, 页码 R2287-R2290出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.62.R2287
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Atomic and electronic structures of neutral and anionic gold clusters (AU(N) and Au-N(-), 2 less than or equal to N less than or equal to 10) are investigated using the density-functional theory with scalar-relativistic ab initio pseudopotentials and a generalized gradient correction. The ground state optimal geometries of the neutral and anionic clusters are found to be planar up to N=7 and 6, respectively, with the much studied Au, cluster predicted to have a D-3h triangular structure. The calculated electron detachment energies of the ground-state anions exhibit strong odd-even alternations and structural sensitivity and agree quantitatively with photoelectron measurements. Photofragmentation patterns of the cluster anions and their interplay with the photodetachment process, are investigated and correlated with experiments.
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