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题名: Sequential bonding of CO molecules to a titanium dimer: A photoelectron velocity-map imaging spectroscopic and theoretical study of Ti-2(CO)(n)(-) (n=1-9)
作者: Zou, Jinghan1, 2;  Xie, Hua1;  Dai, Dongxu1;  Tang, Zichao3;  Jiang, Ling1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2016-11-14
DOI: 10.1063/1.4966261
卷: 145, 期:18
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
英文摘要: Binuclear titanium carbonyl cluster anions, Ti-2(CO)(n)(-) (n = 4-6), are produced via a laser vaporization supersonic cluster source and characterized by mass-selected photoelectron velocity-map imaging spectroscopy. Quantum chemical calculations are carried out for Ti-2(CO)(n)(-) (n = 1-9) to explore the trend of sequential bonding of CO molecules to a titanium dimer. It has been found that the CO molecules bind to Ti-2 in a side-on fashion and form a stable Ti-2[eta(2)(mu(2)-C,O)](3) structure at n = 3, the motif of which retains up to n = 5. Starting at n = 6, a new building block of two CO groups side-on-bonded to Ti-2 is favored, the structure of which persists up to n = 9. In the larger clusters (n = 6-9), the side-on-bonded CO molecule can be stabilized via the removal of two electrons from an anionic titanium carbonyl, which is different from the effect of charge on CO binding in rhodium carbonyls where bridge-bonded CO molecules are selectively destabilized by the removal of an electron from a neutral rhodium carbonyl. The present study provides a stepwise picture for molecular-level understanding of CO bonding on transition-metal clusters, which is directly relevant to the elementary processes of CO at metal catalysts. Published by AIP Publishing.
关键词[WOS]: CARBONYL CLUSTER CATIONS ;  INFRARED PHOTODISSOCIATION SPECTROSCOPY ;  DENSITY-FUNCTIONAL-THEORY ;  ABLATED IRON ATOMS ;  GAS-PHASE ;  COPPER CARBONYLS ;  SOLID ARGON ;  SPECTRA ;  MONOXIDE ;  SURFACE
语种: 英语
WOS记录号: WOS:000388616100020
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/150419
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, Dalian Inst Chem Phys, Collaborat Innovat Ctr Chem Energy & Mat iChEM, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Liaoning, Peoples R China
2.Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China
3.Xiamen Univ, Coll Chem & Chem Engn, Dept Chem, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China

Recommended Citation:
Zou, Jinghan,Xie, Hua,Dai, Dongxu,et al. Sequential bonding of CO molecules to a titanium dimer: A photoelectron velocity-map imaging spectroscopic and theoretical study of Ti-2(CO)(n)(-) (n=1-9)[J]. JOURNAL OF CHEMICAL PHYSICS,2016,145(18).
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