Formation, structure and properties of GeCn +/- and Ge2Cn +/- binary clusters

	Formation, structure and properties of GeCn +/- and Ge2Cn +/- binary clusters
	Cao, YL; Li, GL; Tang, ZC
刊名	chinese science bulletin
	2005-05-01
卷号	50 期号:9 页码:845-852
关键词	germanium/carbon binary clusters density functional theory dissociation channel parity effect
英文摘要	the binary cluster ions ge2cn+/ge2cn- and gecn+ have been produced by laser ablation. the parity effect is present in the negative ions ge2cn-, though it is not very prominent. while the experiments tell that the parity effect is totally not shown in the positive ions ge2cn+. an extensive theoretical investigation on gecn/gecn+/gecn-(n = 1-10) and ge2cn/ge2cn+/ge2cn-(n = 1-9) has been carried out by density functional theory at b3lpy level. the calculation shows that the low-lying states of gecn/gecn+/gecn-(n = 1-10) and ge2cn/ge2cn+/ge2cn- (n = 1-9) are linear structure with germanium atoms locating at terminals respectively. the electronic distributions, ionization potential (ipnd), electron affinity (ea) and increasing bonding energy reveal that the parity effect of neutral species is much stronger than that of ions, which is attributed to the valence pi-electrons. it is explained that the differences between experiments and calculations are due to the kinetic factor in the formation of ge2cn +/-.
WOS标题词	science & technology
类目[WOS]	multidisciplinary sciences
研究领域[WOS]	science & technology - other topics
关键词[WOS]	silicon-carbon clusters ; sulfur carbide clusters ; vibrational-spectra ; n=1-7 clusters ; ab-initio ; equilibrium structure ; energies ; stabilities ; c(n)p+ ; si2c3
收录类别	SCI
语种	英语
WOS记录号	WOS:000230474700003
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/139664]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Cao, YL,Li, GL,Tang, ZC. Formation, structure and properties of GeCn +/- and Ge2Cn +/- binary clusters[J]. chinese science bulletin,2005,50(9):845-852.
APA	Cao, YL,Li, GL,&Tang, ZC.(2005).Formation, structure and properties of GeCn +/- and Ge2Cn +/- binary clusters.chinese science bulletin,50(9),845-852.
MLA	Cao, YL,et al."Formation, structure and properties of GeCn +/- and Ge2Cn +/- binary clusters".chinese science bulletin 50.9(2005):845-852.