Computational design and structure-property relationship studies on (I2GaN3) n (n = 1–4) clusters

详细信息    查看全文

• 作者：Dengxue Ma (1)
  Qiying Xia (1) (2)
  Guangfu Ji (2)
  
• 关键词：(I2GaN3) n (n = 1–4) clusters ; density functional theory (DFT) ; structural feature ; IR spectra ; thermodynamic properties
• 刊名：Russian Journal of Physical Chemistry A, Focus on Chemistry
• 出版年：2013
• 出版时间：December 2013
• 年：2013
• 卷：87
• 期：12
• 页码：2047-2053
• 全文大小：
• 作者单位：Dengxue Ma (1)
  Qiying Xia (1) (2)
  Guangfu Ji (2)
  
  1. School of Chemistry and Chemical Engineering, Linyi University, Linyi, 276005, China
  2. National Key Laboratory of Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, 621900, China
  
• ISSN：1531-863X

文摘

To look for the single-source precursors, density functional theory calculations were performed to study structures, IR spectra, and stabilities of the possible isomers for the clusters (I2GaN3) n (n = 1–4). It is found that the optimized (I2GaN3) n (n = 2–4) clusters all possess cyclic structure containing Ga-Nα-Ga linkages, and azido group in azides has linear structure. Trends in geometrical parameters with the oligomerization degree n are discussed. The IR spectra are obtained and assigned by vibrational analysis. Thermodynamic properties are linearly correlated with the oligomerization degree n as well as the temperature. Mean-while, the oligomerizations can occur spontaneously at 298.2 K.