Theoretical studies of the structures and properties of (Cl2InN3) n (n = 1-) clusters

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• 作者：Qiying Xia ; Dengxue Ma ; Hanyong Qiao ; Baohui Li…
• 关键词：(Cl2InN3) n (n = 1-) clusters ; single source precursors ; density functional theory (DFT) ; structures ; stabilities ; IR spectra
• 刊名：Russian Journal of Physical Chemistry A, Focus on Chemistry
• 出版年：2015
• 出版时间：October 2015
• 年：2015
• 卷：89
• 期：10
• 页码：1863-1871
• 全文大小：506 KB
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• 作者单位：Qiying Xia (1) (2)
  Dengxue Ma (2)
  Hanyong Qiao (3)
  Baohui Li (2)
  Dongjiao Li (2)
  Guangfu Ji (1)
  
  1. National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, 621900, China
  2. School of Chemistry and Chemical Engineering, Linyi University, Linyi, 276005, China
  3. The Third People’s Hospital of Linyi City, Linyi, 276000, China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Physical Chemistry
  Russian Library of Science
  
• 出版者：MAIK Nauka/Interperiodica distributed exclusively by Springer Science+Business Media LLC.
• ISSN：1531-863X

文摘

The equilibrium geometries, stabilities, IR spectra, and thermodynamic properties of (Cl₂InN₃) _n (n = 1-) clusters are systematically investigated at the DFT-B3LYP level. Harmonic vibrational analysis has been performed to assure that the optimized geometries are stable. The optimized results suggest that the core structures of 2n-membered ring with alternating indium and a-nitrogen atoms are observed in clusters when n ?2. The relative stabilities of (Cl₂InN₃) _n (n = 1-) clusters were analyzed by means of the dependent relationships between the averaged binding energies, the second-order difference of energies, the HOMO–LUMO energy gaps and the cluster size n, and a local odd-even alternation phenomenon was found. Trends in thermodynamic properties with temperature and oligomerization degree n are discussed, respectively. Thermodynamic analysis of the gas-phase oligomerizations shows that formations of the most stable clusters (Cl₂InN₃) _n (n = 2-) from the monomer are thermodynamically favorable by the enthalpies and Gibbs free energies in the range of 200-00 K. Keywords (Cl₂InN₃) _n (n = 1-) clusters single source precursors density functional theory (DFT) structures stabilities IR spectra