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题名: Formation, structure and properties of GeCn +/- and Ge2Cn +/- binary clusters
作者: Cao, YL;  Li, GL;  Tang, ZC
关键词: germanium/carbon binary clusters ;  density functional theory ;  dissociation channel ;  parity effect
刊名: CHINESE SCIENCE BULLETIN
发表日期: 2005-05-01
DOI: 10.1360/04wb0042
卷: 50, 期:9, 页:845-852
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology
类目[WOS]: Multidisciplinary Sciences
研究领域[WOS]: Science & Technology - Other Topics
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 +/-.
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
语种: 英语
WOS记录号: WOS:000230474700003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139664
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
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.
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