Sequential adjacent Si dimer dechlorination mechanism of perchloroethylene adsorption on Si(100) with temperature evolution

CORC > 宁波材料技术与工程研究所 > 中国科学院宁波材料技术与工程研究所 > 宁波所知识产出

	Sequential adjacent Si dimer dechlorination mechanism of perchloroethylene adsorption on Si(100) with temperature evolution
	张秋菊，陈亮 ; Houyuan Wanga,b, Shihao Wei b, Qiuju Zhang a,⇑, Liang Chen a,⇑
刊名	Computational and Theoretical Chemistry
	2012-09-08
期号	999 页码:162—168
通讯作者	张秋菊，陈亮
合作状况	李雨桐
中文摘要	To elucidate the peak shifting of C-1s in X-ray photoelectron spectrum (XPS) of perchloroethylene (PCE) adsorption on Si(100), the sequential adjacent Si dimer dechlorination mechanism was proposed based on first principles calculations. The highly-symmetric Cl atoms of PCE induce three possible initial didechlorination processes occurring on intra, inter-dimer and iso intra-dimer, respectively, to yield three tetra-r states. These tetra-r states are identified to coexist at room temperature (RT) due to the relatively low reaction barriers (<0.59 eV). However, their further di-dechlorination to form intra and inter-dimer hexa-r states requires much higher activation barriers (>1.08 eV), which leads to hexa-rstates only exist at elevated temperatures although they are found to be the most stable in terms of energetics. The calculated ionization energies (IEs) of C-1s core electron and vibrational frequencies of various potential adspecies are well consistent with the experimental data observed by XPS and vibrational electron energy loss spectroscopy (EELS), which further corroborates the sequential dechlorination processes of PCE on Si(100).
学科主题	物理化学
原文出处	SCI收录
公开日期	2013-12-16
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/9694]
专题	宁波材料技术与工程研究所_宁波所知识产出
推荐引用方式 GB/T 7714	张秋菊，陈亮,Houyuan Wanga,b, Shihao Wei b, Qiuju Zhang a,⇑, Liang Chen a,⇑. Sequential adjacent Si dimer dechlorination mechanism of perchloroethylene adsorption on Si(100) with temperature evolution[J]. Computational and Theoretical Chemistry,2012(999):162—168.
APA	张秋菊，陈亮,&Houyuan Wanga,b, Shihao Wei b, Qiuju Zhang a,⇑, Liang Chen a,⇑.(2012).Sequential adjacent Si dimer dechlorination mechanism of perchloroethylene adsorption on Si(100) with temperature evolution.Computational and Theoretical Chemistry(999),162—168.
MLA	张秋菊，陈亮,et al."Sequential adjacent Si dimer dechlorination mechanism of perchloroethylene adsorption on Si(100) with temperature evolution".Computational and Theoretical Chemistry .999(2012):162—168.