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A photoelectron spectroscopy and quantum chemical study on ternary Al-B-O clusters: Al(n)BO(2)(-)and AlnBO2 (n=2, 3)
Ou, Ting1; Feng, Yuan2; Tian, Wen-Juan1; Zhao, Li-Juan2; Kong, Xiang-Yu2; Xu, Hong-Guang2; Zheng, Wei-Jun2,3; Zhai, Hua-Jin1
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2018-02-21
ISSN1463-9076
DOI10.1039/c7cp08512e
Volume20Issue:7Pages:5200-5209
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordBORON-OXIDE CLUSTERS ; DENSITY-FUNCTIONAL CALCULATIONS ; GAS-PHASE ; THERMOCHEMISTRY ; AROMATICITY ; CHEMISTRY ; GOLD ; BO2 ; APPROXIMATION ; SUPERHALOGENS
AbstractBoth B and Al have high oxygen affinity and their oxidation processes are highly exothermic, hinting at intriguing physical chemistry in ternary Al-B-O clusters. We report a combined photoelectron spectroscopy and density-functional study on the structural, electronic, and bonding properties of AlnBO2- and AlnBO2 (n = 2, 3) clusters. Ground-state vertical detachment energies (VDEs) are measured to be 2.83 and 2.24 eV for Al2BO2 and Al3BO2 , respectively. A weak isomer is also observed for Al3BO2- with a VDE of 1.31 eV. Coalescence-kick global searches allow the identification of candidate structures, confirmed via comparisons with experiment. The Al2BO2- anion is V-shaped in geometry, C-s ((1)A'), with an Al center connecting to OB and OAl terminals. It can be viewed alternatively as the fusion of BOAl and AlOAl by sharing an Al atom. Al3BO2- has a C-s ((2)A") global minimum in which an Al-2 dimer interacts with bridging boronyl (BO) and an OAl unit, as well as a low-lying C-2v (B-2(2)) isomer consisting of boronyl and OAl that are doubly bridged by two Al atoms. The BO2 block (linear O-B-O chain) is nonexistent in any of the anion and neutral species. Chemical bonding in these Al-B-O clusters is elucidated via canonical molecular orbitals and adaptive natural density partitioning. The cluster structures are also rationalized using the concept of sequential and competitive oxidation of B versus Al centers in AlnB. The first O atom prefers to oxidize B and form BO, whereas the second O atom has options to interact with a fresh Al/Al-n/AlnB unit or a BO group. The former route wins thermodynamically, leading to the observed geometries.
Language英语
WOS IDWOS:000425107800060
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/168737
Collection中国科学院大连化学物理研究所
Corresponding AuthorZheng, Wei-Jun; Zhai, Hua-Jin
Affiliation1.Shanxi Univ, Inst Mol Sci, Nanocluster Lab, Taiyuan 030006, Shanxi, Peoples R China
2.Chinese Acad Sci, BNLMS, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Ou, Ting,Feng, Yuan,Tian, Wen-Juan,et al. A photoelectron spectroscopy and quantum chemical study on ternary Al-B-O clusters: Al(n)BO(2)(-)and AlnBO2 (n=2, 3)[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(7):5200-5209.
APA Ou, Ting.,Feng, Yuan.,Tian, Wen-Juan.,Zhao, Li-Juan.,Kong, Xiang-Yu.,...&Zhai, Hua-Jin.(2018).A photoelectron spectroscopy and quantum chemical study on ternary Al-B-O clusters: Al(n)BO(2)(-)and AlnBO2 (n=2, 3).PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(7),5200-5209.
MLA Ou, Ting,et al."A photoelectron spectroscopy and quantum chemical study on ternary Al-B-O clusters: Al(n)BO(2)(-)and AlnBO2 (n=2, 3)".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.7(2018):5200-5209.
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