Photoelectron Spectroscopy and Density Functional Calculations of VGen– (n = 3–12) Clusters
作者： Xiao-Jiao Deng , Xiang-Yu Kong , Hong-Guang Xu , Xi-Ling Xu , Gang Feng
DOI: 10.1021/JP511694C
关键词: Atom 、 Ion 、 Structural evolution 、 Magnetic moment 、 X-ray photoelectron spectroscopy 、 Hexagonal prism 、 Electron transfer 、 Molecular physics 、 Computational chemistry 、 Density functional theory 、 Chemistry
摘要: The structural, electronic and magnetic properties of VGen-/0 (n = 3-12) clusters were investigated using anion photoelectron spectroscopy in combination with density functional theory calculations. We found that the dominant geometries are exohedral for n <= 7. VGe8-/0 have half-encapsulated boat-shaped structures, opening structure is gradually covered by additional Ge atoms to form Ge-n cage from 9-11. At 12, a D-3d distorted hexagonal prism formed. According natural population analysis, both anionic neutral VGen 8-12, there electron transfer framework V atom total moments decrease minima. pattern minimization these related their structural evolution.
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