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

共 26 条

[1] METALORGANIC VAPOR-PHASE EPITAXIAL-GROWTH OF A HIGH-QUALITY GAN FILM USING AN AIN BUFFER LAYER [J].

AMANO, H ;

SAWAKI, N ;

AKASAKI, I ;

TOYODA, Y .

APPLIED PHYSICS LETTERS, 1986, 48 (05) :353-355

[2] X-RAY CRYSTAL-STRUCTURE OF THE DIMETHYLGALLIUM AZIDE POLYMER AND ITS USE AS A GALLIUM NITRIDE PRECURSOR [J].

ATWOOD, DA ;

JONES, RA ;

COWLEY, AH ;

ATWOOD, JL ;

BOTT, SG .

JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1990, 394 (1-3) :C6-C8

[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[4] Synthesis of uniform GaN quantum dot arrays via electron nanolithography of D2GaN3 [J].

Crozier, PA ;

Tolle, J ;

Kouvetakis, J ;

Ritter, C .

APPLIED PHYSICS LETTERS, 2004, 84 (18) :3441-3443

[5] DIIODOMETAL AND DIBROMOMETAL AZIDES X2MN3 OF ALUMINUM AND GALLIUM [J].

DEHNICKE, K ;

KRUGER, N .

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 1978, 444 (SEP) :71-76

[6]

Frisch M. J., 2003, Gaussian 03

[7]

HAY PJ, 1985, J CHEM PHYS, V82, P270, DOI 10.1063/1.448799

[8] Synthesis and structure of a novel Lewis acid-base adduct, (H3C)(3)SiN3 center dot GaCl3, en route to Cl2GaN3 and its derivatives: Inorganic precursors to heteroepitaxial GaN [J].

Kouvetakis, J ;

McMurran, J ;

Matsunaga, P ;

OKeeffe, M ;

Hubbard, JL .

INORGANIC CHEMISTRY, 1997, 36 (09) :1792-1797

[9] Synthesis and structures of heterocycle azidogallanes [(CH3)ClGaN3]4 and [(CH3)BrGaN3]3 en route to [(CH3)HGaN3]x:: An inorganic precursor to GaN [J].

Kouvetakis, J ;

McMurran, J ;

Steffek, C ;

Groy, TL ;

Hubbard, JL .

INORGANIC CHEMISTRY, 2000, 39 (17) :3805-3809

[10] Chemical Vapor Deposition of Gallium Nitride from Diethylgallium Azide [J].

Kouvetakis, John ;

Beach, David B. .

CHEMISTRY OF MATERIALS, 1989, 1 (04) :476-478

← 1 2 3 →