DICP OpenIR
Structural Evolution and Electronic Properties of Au2Gen-/0 (n=1-8) Clusters: Anion Photoelectron Spectroscopy and Theoretical Calculations
Lu, Sheng-Jie1,2; Farooq, Umar2,3; Xu, Hong-Guang2; Xu, Xi-Ling2; Zheng, Wei-Jun2,4
Corresponding AuthorLu, Sheng-Jie(lushengjie@iccas.ac.cn) ; Zheng, Wei-Jun(zhengwj@iccas.ac.cn)
KeywordPhotoelectron spectroscopy Transition metal Germanium cluster Structural evolution Quantum chemical calculations
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
2019-04-01
ISSN1674-0068
DOI10.1063/1674-0068/cjcp1902036
Volume32Issue:2Pages:229-240
Funding ProjectNational Natural Science Foundation of China[21273246] ; National Natural Science Foundation of China[21103202] ; Chinese Academy of Sciences[QYZDB-SSW-SLH024] ; Natural Science Foundation of Shandong Province of China[ZR2018BB040] ; Open Funds of Beijing National Laboratory for Molecular Sciences[BNLMS201804] ; Research Start-up Funds (Doctoral Science Foundation) of Heze University[XY18BS02] ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI)[2018VMA0011]
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of Shandong Province of China ; Natural Science Foundation of Shandong Province of China ; Open Funds of Beijing National Laboratory for Molecular Sciences ; Open Funds of Beijing National Laboratory for Molecular Sciences ; Research Start-up Funds (Doctoral Science Foundation) of Heze University ; Research Start-up Funds (Doctoral Science Foundation) of Heze University ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of Shandong Province of China ; Natural Science Foundation of Shandong Province of China ; Open Funds of Beijing National Laboratory for Molecular Sciences ; Open Funds of Beijing National Laboratory for Molecular Sciences ; Research Start-up Funds (Doctoral Science Foundation) of Heze University ; Research Start-up Funds (Doctoral Science Foundation) of Heze University ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of Shandong Province of China ; Natural Science Foundation of Shandong Province of China ; Open Funds of Beijing National Laboratory for Molecular Sciences ; Open Funds of Beijing National Laboratory for Molecular Sciences ; Research Start-up Funds (Doctoral Science Foundation) of Heze University ; Research Start-up Funds (Doctoral Science Foundation) of Heze University ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of Shandong Province of China ; Natural Science Foundation of Shandong Province of China ; Open Funds of Beijing National Laboratory for Molecular Sciences ; Open Funds of Beijing National Laboratory for Molecular Sciences ; Research Start-up Funds (Doctoral Science Foundation) of Heze University ; Research Start-up Funds (Doctoral Science Foundation) of Heze University ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI)
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordGE-N CLUSTERS ; DOPED GERMANIUM CLUSTERS ; MAGNETIC-PROPERTIES ; GEOMETRIC STRUCTURES ; BONDING PROPERTIES ; GROWTH-PATTERNS ; HARTREE-FOCK ; ATOMS K ; AU ; STABILITIES
AbstractInvestigating the structures and properties of Au-Ge mixed clusters can give insight into the microscopic mechanisms in gold-catalyzed Ge films and can also provide valuable information for the production of germanium-based functional materials. In this work, size-selected anion photoelectron spectroscopy and theoretical calculations were used to explore the structural evolution and electronic properties of Au2Gen-/0 (n=1-8) clusters. It is found that the two Au atoms in Au2Gen-/0 (n=1-8) showed high coordination numbers and weak aurophilic interactions. The global minima of Au2Gen- anions and Au2Gen neutrals are in spin doublet and singlet states, respectively. Au2Gen- anions and Au2Gen neutrals showed similar structural features, except for Au2Ge4-/0 and Au2Ge5-/0. The C-2v symmetric V-shaped structure is observed for Au2Ge1-/0, while Au2Ge2-/0 has a C-2v symmetric dibridged structure. Au2Ge3-/0 can be viewed as the two Au atoms attached to different Ge-Ge bonds of Ge-3 triangle. Au2Ge4- has two Au atoms edge-capping Ge-4 tetrahedron, while Au2Ge4 neutral adopts a C-2v symmetric double Au atoms face-capping Ge-4 rhombus. Au2Ge5-8-/0 show triangular, tetragonal, and pentagonal prism-based geometries. Au2Ge6 adopts a C-2v symmetric tetragonal prism structure and exhibits sigma plus pi double bonding characters.
Language英语
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of Shandong Province of China ; Natural Science Foundation of Shandong Province of China ; Open Funds of Beijing National Laboratory for Molecular Sciences ; Open Funds of Beijing National Laboratory for Molecular Sciences ; Research Start-up Funds (Doctoral Science Foundation) of Heze University ; Research Start-up Funds (Doctoral Science Foundation) of Heze University ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of Shandong Province of China ; Natural Science Foundation of Shandong Province of China ; Open Funds of Beijing National Laboratory for Molecular Sciences ; Open Funds of Beijing National Laboratory for Molecular Sciences ; Research Start-up Funds (Doctoral Science Foundation) of Heze University ; Research Start-up Funds (Doctoral Science Foundation) of Heze University ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of Shandong Province of China ; Natural Science Foundation of Shandong Province of China ; Open Funds of Beijing National Laboratory for Molecular Sciences ; Open Funds of Beijing National Laboratory for Molecular Sciences ; Research Start-up Funds (Doctoral Science Foundation) of Heze University ; Research Start-up Funds (Doctoral Science Foundation) of Heze University ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of Shandong Province of China ; Natural Science Foundation of Shandong Province of China ; Open Funds of Beijing National Laboratory for Molecular Sciences ; Open Funds of Beijing National Laboratory for Molecular Sciences ; Research Start-up Funds (Doctoral Science Foundation) of Heze University ; Research Start-up Funds (Doctoral Science Foundation) of Heze University ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI)
WOS IDWOS:000467700000013
PublisherCHINESE PHYSICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/171868
Collection中国科学院大连化学物理研究所
Corresponding AuthorLu, Sheng-Jie; Zheng, Wei-Jun
Affiliation1.Heze Univ, Dept Chem & Chem Engn, Heze 274015, Peoples R China
2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
3.COMSATS Univ Islamabad, Dept Chem, Abbottabad Campus, Abbottabad, Pakistan
4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Lu, Sheng-Jie,Farooq, Umar,Xu, Hong-Guang,et al. Structural Evolution and Electronic Properties of Au2Gen-/0 (n=1-8) Clusters: Anion Photoelectron Spectroscopy and Theoretical Calculations[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2019,32(2):229-240.
APA Lu, Sheng-Jie,Farooq, Umar,Xu, Hong-Guang,Xu, Xi-Ling,&Zheng, Wei-Jun.(2019).Structural Evolution and Electronic Properties of Au2Gen-/0 (n=1-8) Clusters: Anion Photoelectron Spectroscopy and Theoretical Calculations.CHINESE JOURNAL OF CHEMICAL PHYSICS,32(2),229-240.
MLA Lu, Sheng-Jie,et al."Structural Evolution and Electronic Properties of Au2Gen-/0 (n=1-8) Clusters: Anion Photoelectron Spectroscopy and Theoretical Calculations".CHINESE JOURNAL OF CHEMICAL PHYSICS 32.2(2019):229-240.
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