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Experimental observation of TiN12+ cluster and theoretical investigation of its stable and metastable isomers
Ding, Ke-Wei1; Li, Xiao-Wei2,3,4; Xu, Hong-Guang5; Li, Tao-Qi1; Ge, Zhong-Xue1; Wang, Qian3,4; Zheng, Wei-Jun5
Source PublicationCHEMICAL SCIENCE
2015
DOI10.1039/c5sc01103e
Volume6Issue:8Pages:4723-4729
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordMATRIX INFRARED-SPECTRA ; BINARY AZIDES ; ELECTRONIC SPECTROSCOPY ; IR SPECTROSCOPY ; NITROGEN-ATOMS ; N-6 RING ; COORDINATION ; COMPLEXES ; MOLECULES ; CHEMISTRY
AbstractTiNn+ 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.
Language英语
WOS IDWOS:000357931700039
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146393
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Ding, Ke-Wei.,Li, Xiao-Wei.,Xu, Hong-Guang.,Li, Tao-Qi.,Ge, Zhong-Xue.,...&Zheng, Wei-Jun.(2015).Experimental observation of TiN12+ cluster and theoretical investigation of its stable and metastable isomers.CHEMICAL SCIENCE,6(8),4723-4729.
MLA Ding, Ke-Wei,et al."Experimental observation of TiN12+ cluster and theoretical investigation of its stable and metastable isomers".CHEMICAL SCIENCE 6.8(2015):4723-4729.
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