Structural, energetic and response electric properties of cyclic selenium clusters: an ab initio and density functional theory study

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• 作者：Andrea Alparone (1) agalparone@unict.it
• 关键词：Selenium clusters &#8211 ; Structures &#8211 ; Energetics &#8211 ; Ionization energy &#8211 ; Electron affinity &#8211 ; Dipole polarizabilities
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：2012
• 出版时间：June 2012
• 年：2012
• 卷：131
• 期：6
• 页码：DOI: 10.1007/s00214-
• 全文大小：529.2 KB
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• 作者单位：1. Department of Chemistry, University of Catania, viale A. Doria 6, 95125 Catania, Italy
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Theoretical and Computational Chemistry
  Inorganic Chemistry
  Organic Chemistry
  Physical Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-2234

文摘

The geometries, relative stabilities, binding energies, second-order difference of total energy (Δ2 E), vertical ionization energies (VIEs), vertical electron affinities (VEAs) and dipole polarizabilities of neutral Se₂ and cyclic Se _n (n = 3–12) clusters have been systematically investigated using conventional ab initio [HF, MP2, MP3, MP4, CCSD, CCSD(T)] and density functional theory (B3LYP, CAM-B3LYP) levels with the Dunning’s correlation-consistent (cc-pVDZ, aug-cc-pVDZ, d-aug-cc-pVDZ and aug-cc-pVTZ) and Sadlej (POL and POL-DK) basis sets. For each cluster size, various structural isomers have been considered and optimized to search for the lowest-energy structure. The effects of the geometry, basis set and theoretical level on the calculated properties have been discussed. The relative stability of the clusters has been analyzed using binding energy per atom, Δ2 E and VIE–VEA gap. The computed binding energies and VIEs have been compared with the available observed data. The calculated properties show a strong dependence upon the size and geometry of the cluster. The even-numbered Se _n with n = 6 and 8 are predicted to be relatively stable clusters. The physico-chemical properties of selenium clusters have been compared to those of the sulphur homologues. On passing from sulphur to selenium clusters the binding energy per atom decreases, whereas the mean dipole polarizability per atom increases.