Study of H2O and HOCH2CH2OH Adsorption on the Relaxation Surface of β-Si3N4（0001） by Density Functional Theory

被引：0
|
作者：
彭新宇 [1 ]
王学业 [1 ]
王玲 [1 ]
谭援强 [2 ]
机构：
[1] Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education,College of Chemistry,Xiangtan University
[2] College of Mechanical Engineering,Xiangtan University
来源：
结构化学 | 2008年 / 27卷 / 12期
基金：
中国国家自然科学基金;
关键词：
adsorption; density functional theory; β-silicon nitride; surface;
D O I：
10.14102/j.cnki.0254-5861.2008.12.004
中图分类号：
O647.31 [吸附理论];
学科分类号：
070304 ; 081704 ;
摘要：
Density functional theory(DFT) B3LYP method is used to theoretically investigate the adsorption conformations of H2O and glycol on the relaxation surface of β-Si3N4(0001) with cluster models.For H2O,the most stable structure is that adsorbed through the H atom lying above a N(3) site of the relaxation surface of β-Si3N4(0001);while for glycol,it is the one adsorbed via the H atom lying above the center of Si(2) and N(3) of the same relaxation surface.The adsorption energy,adsorption bond and transfer electrons of the two adsorbed substances prove that glycol is easy to be adsorbed on the relaxation surface of β-Si3N4(0001).
引用
收藏
页码：1439 / 1444
页数：6
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