中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Experimental observation of TiN12+ cluster and theoretical investigation of its stable and metastable isomers
作者: Ding, Ke-Wei1;  Li, Xiao-Wei2, 3, 4;  Xu, Hong-Guang5;  Li, Tao-Qi1;  Ge, Zhong-Xue1;  Wang, Qian3, 4;  Zheng, Wei-Jun5
刊名: CHEMICAL SCIENCE
发表日期: 2015
DOI: 10.1039/c5sc01103e
卷: 6, 期:8, 页:4723-4729
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: TiNn+ clusters were generated by laser ablation and analyzed experimentally by mass spectrometry. The results showed that the mass peak of the TiN12+ cluster is dominant in the spectrum. The TiN12+ cluster was further investigated by photodissociation experiments with 266, 532 and 1064 nm photons. Density functional calculations were conducted to investigate stable structures of TiN12+ and the corresponding neutral cluster, TiN12. The theoretical calculations found that the most stable structure of TiN12+ is Ti(N-2)(6)(+) with O-h symmetry. The calculated binding energy is in good agreement with that obtained from the photodissociation experiments. The most stable structure of neutral TiN12 is Ti(N-2)(6) with D-3d symmetry. The Ti-N bond strengths are greater than 0.94 eV in both Ti(N-2)(6)(+) and its neutral counterpart. The interaction between Ti and N-2 weakens the N-N bond significantly. For neutral TiN12, the Ti(N-3)(4) azide, the N5TiN7 sandwich structure and the N6TiN6 structure are much higher in energy than the Ti(N-2)(6) complex. The DFT calculations predicted that the decomposition of Ti(N-3)(4), N5TiN7, and N6TiN6 into a Ti atom and six N-2 molecules can release energies of about 139, 857, and 978 kJ mol(-1) respectively.
关键词[WOS]: MATRIX INFRARED-SPECTRA ;  BINARY AZIDES ;  ELECTRONIC SPECTROSCOPY ;  IR SPECTROSCOPY ;  NITROGEN-ATOMS ;  N-6 RING ;  COORDINATION ;  COMPLEXES ;  MOLECULES ;  CHEMISTRY
语种: 英语
WOS记录号: WOS:000357931700039
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146393
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Xian Modern Chem Res Inst, Xian 710065, Peoples R China
2.China Univ Geosci, Sch Mat Sci & Technol, Natl Lab Mineral Mat, Beijing 100083, Peoples R China
3.Peking Univ, Coll Engn, Ctr Appl Phys & Technol, Beijing 100871, Peoples R China
4.Minist Educ, IFSA Collaborat Innovat Ctr, Beijing 100871, Peoples R China
5.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China

Recommended Citation:
Ding, Ke-Wei,Li, Xiao-Wei,Xu, Hong-Guang,et al. Experimental observation of TiN12+ cluster and theoretical investigation of its stable and metastable isomers[J]. CHEMICAL SCIENCE,2015,6(8):4723-4729.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Ding, Ke-Wei]'s Articles
 [Li, Xiao-Wei]'s Articles
 [Xu, Hong-Guang]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Ding, Ke-Wei]‘s Articles
 [Li, Xiao-Wei]‘s Articles
 [Xu, Hong-Guang]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace