DFT Calculations of Structure and Properties of Asymmetric Clusters (HClInN3)n (n=1-6)

被引：1

作者：

Chen, Zhidu ^{[1
]}

Ma, Dengxue ^{[2
]}

Liu, Guokui ^{[2
]}

Xia, Qiying ^{[2
]}

机构：

[1] Linyi Univ, Yishui Campus, Yishui 276400, Peoples R China

[2] Linyi Univ, Sch Chem & Chem Engn, Linyi 276005, Peoples R China

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2018年 / 92卷 / 08期

基金：

中国国家自然科学基金;

关键词：

asymmetric clusters (HClInN3)(n) (n=1-6); single source precursors; density functional theory (DFT); structures; stabilities; IR spectra; CHEMICAL-VAPOR-DEPOSITION; EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; NATIVE DEFECTS; GAN; PRECURSORS; AZIDES; AZIDOGALLANES; SPECTRA; BR2INN3;

D O I：

10.1134/S0036024418080344

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In order to find single-source precursors of InN material, the structures and properties of small asymmetric clusters (HClInN3)(n) (n = 1-6) are studied by means of the density functional theory. The frameworks of clusters (HClInN3)(n) (n = 2-6) prefer to be 2n-membered ring with alternating indium and alpha-nitrogen atoms. The uncorrected binding energies (E-b), corrected binding energies (Eb-c) and average corrected binding energies (Eb-c-ave) all reveal that all of asymmetric clusters (HClInN3)(n) (n = 1-6) can continue to gain energy upon increasing the cluster size n. The relationship between HOMO-LUMO energy gap (E-gap) and cluster size n is discussed. Thermodynamic properties are linearly correlated with the cluster size n as well as with the temperature. According to the calculated Gibbs free energies, the formation of the clusters (HClInN3)(n) (n = 2-6) from the monomer is thermodynamically favorable below 700 K.

引用

页码：1542 / 1549

页数：8

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