Probing the electronic structures and properties of neutral and charged arsenic sulfides [AsnS2(−1,0,+1), n = 1–6] with Gaussian-3 theory
作者： Jucai Yang , Yali Kang , Xi Wang , Xue Bai
DOI: 10.1007/S00894-013-2017-3
关键词:
摘要: The structures and energies of neutral charged arsenic sulfides As n S(−1,0,+1) (n = 1–7) were systematically investigated using the G3 method. bonding properties stabilities S their ions discussed. adiabatic electron affinities (AEAs) ionization potentials (AIPs) presented. ground-state can be considered as lowest-energy structure n+1 by replacing an atom with a atom, that is, “substitutional structure”, in which feature sulfur is edge-bridging. S+ tend to derived from cation + attaching “attaching three-fold coordinated. There no rule found for anion S−, terminal atom. are odd-even alternations both AEAs AIPs function size S. dissociation S, and/or calculated examine stabilities.
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