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

被引：4

作者：

Ma, Dengxue ^{[1
]}

Xia, Qiying ^{[1
,2
]}

Ji, Guangfu ^{[2
]}

机构：

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

[2] China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab Shock Wave & Detonat Phys Res, Mianyang 621900, Peoples R China

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2013年 / 87卷 / 12期

基金：

中国国家自然科学基金;

关键词：

(I2GaN3)(n) (n=1-4) clusters; density functional theory (DFT); structural feature; IR spectra; thermodynamic properties; DENSITY-FUNCTIONAL THEORY; CHEMICAL-VAPOR-DEPOSITION; EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; HETEROEPITAXIAL GAN; GALLIUM NITRIDE; EN-ROUTE; PRECURSORS; AZIDOGALLANES; DERIVATIVES;

D O I：

10.1134/S0036024413120285

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：

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-N-alpha-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.

引用

页码：2047 / 2053

页数：7

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