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Vol. 26 No. 19 (2014): Vol 26 Issue 19

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DFT Studies on Structure-Property Relationship of (I2AlN3)n (n = 1-4) Clusters

https://doi.org/10.14233/ajchem.2014.16435
Dengxue Ma
School of Chemistry and Chemical Engineering, Linyi University, Linyi 276005, P.R. China
Wenwei Zhao
School of Chemistry and Chemical Engineering, Linyi University, Linyi 276005, P.R. China
Baohui Li
School of Chemistry and Chemical Engineering, Linyi University, Linyi 276005, P.R. China
Qiying Xia
School of Chemistry and Chemical Engineering, Linyi University, Linyi 276005, P.R. China ; Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, P.R. China
Guangfu Ji
Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, P.R. China

Corresponding Author(s) : Qiying Xia

Asian Journal of Chemistry, Vol. 26 No. 19 (2014): Vol 26 Issue 19

Abstract

The clusters (I2AlN3)n (n = 1-4) were designed and investigated using density functional theory in order to find out the comprehensive relationships between structures and properties. The calculated results show that the Al-Na bonds form easily and Al-Al and Na-Na bonds are not found in the cyclic clusters (I2AlN3)n (n = 2-4). Trends in geometrical parameters with the oligomerization degree n are discussed. Frequency calculations are carried out on each optimized structure and IR spectra are discussed. Thermodynamic properties for the clusters (I2AlN3)n (n = 1-4) are linearly correlated with the oligomerization degree n as well as the temperature. Meanwhile, the dimerization, trimerization and tetramerization of the monomer I2AlN3 are exothermic and favorable at temperatures up to 600 K.

Keywords

(I2AlN3)n (n = 1-4) clusters Density functional theory (DFT) Structural feature IR spectra Thermodynamic properties
Ma, D., Zhao, W., Li, B., Xia, Q., & Ji, G. (2014). DFT Studies on Structure-Property Relationship of (I2AlN3)n (n = 1-4) Clusters. Asian Journal of Chemistry, 26(19), 6451–6455. https://doi.org/10.14233/ajchem.2014.16435
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