原子与分子物理学报2013，Vol.30Issue(3)：386-394,9.DOI:10.3969/j.issn.1000-0364.2013.03.008
簇合物(I2InN3)n(n=1～4)的结构和稳定性的理论研究
Theoreticalstudy on the structure and stability of (I2InN3)n(n=1 ～ 4) clusters
摘要
Abstract
This study aims to design novel group ⅢA azide clusters as single source precursors (SSP) by exploiting systematic structure-property relationships at DFT-B3LYP level.The optimized (I2InN3)n(n=2～4) clusters all possess cyclic structure formed by In atoms bridged by the α-nitrogen of the azido groups,and azido in azides has linear structure.Structural changes with the oligomerization degree n were discussed and the calculated IR spectra were assigned.The computed total energies and enthalpies of oligomerization consistently indicate the stability:3A＞3B,and 4B＞4C＞4A＞4D.Thermodynamic properties for (I2InN3)n(n=1～4) clusters increase with the oligomerization degree n and the temperature increasing.Meanwhile,the oligomerizations can occur spontaneously at temperature up to 500 K.关键词
(I2InN3)n(n=1～4)/密度泛函理论/结构/IR谱/热力学性质Key words
(I2InN3)n (n=1～4), density functional theory (DFT), structure, IR spectra, thermodynamic property分类
化学化工引用本文复制引用
李宝惠,张旭,夏其英..簇合物(I2InN3)n(n=1～4)的结构和稳定性的理论研究[J].原子与分子物理学报,2013,30(3):386-394,9.基金项目
国家自然科学基金(21203086) （21203086）
山东省自然科学基金(ZR2012BL09) （ZR2012BL09）
山东省水土保持与环境保育重点实验室开放基金(STKF201009) （STKF201009）
