title: Theoretical studies on the electronic structures and photoelectron spectra of tri-rhenium oxide clusters: Re3O(n)(-) and Re3O(n) (n=1-6).
abstract: Density functional theory (DFT) calculations are performed to study the structural and electronic properties of tri-rhenium oxide clusters Re3On(-/0) (n=1-6). Generalized Koopmans' theorem is applied to predict the vertical detachment energies (VDEs) and simulate the photoelectron spectra (PES). Theoretical calculations at the B3LYP level are carried out to search for the global minima for both the anions and the neutrals. For the anions, the first two O atoms prefer the same corner position of a Re3 triangle. Whereas, Re3O3(-) possesses a C2v symmetry with one bridging and two terminal O atoms. The next three O atoms (n=4-6) are adding sequentially on the basis of Re3O3(-) motif, i.e., adding one terminal O atom for Re3O4(-), one terminal and one bridging O atoms for Re3O5(-), and one terminal and two bridging O atoms for Re3O6(-), respectively. Their corresponding neutral species are similar to the anions in geometry except Re3O4 and Re3O5. Molecular orbital analyses are employed to investigate the chemical bonding and structural evolution in these tri-rhenium oxide clusters.
authors.affiliation: Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350108, PR China.
authors.forename: Qi
authors.initials: Q
authors.lastname: Zhou
authors.forename: Wei-Chao
authors.initials: WC
authors.lastname: Gong
authors.forename: Lu
authors.initials: L
authors.lastname: Xie
authors.forename: Cun-Gong
authors.initials: CG
authors.lastname: Zheng
authors.forename: Wei
authors.initials: W
authors.lastname: Zhang
authors.forename: Bin
authors.initials: B
authors.lastname: Wang
authors.forename: Yong-Fan
authors.initials: YF
authors.lastname: Zhang
authors.forename: Xin
authors.initials: X
authors.lastname: Huang
mesh_terms: D003198:Computer Simulation; D004583:Electrons; D008956:Models, Chemical; D008962:Models, Theoretical; D015394:Molecular Structure; D056951:Photoelectron Spectroscopy; D011789:Quantum Theory; D012211:Rhenium / Q000737:chemistry*
chemical_list: C015428:perrhenate; D012211:Rhenium
keywords: CCSD(T); Chemical bonding; DFT; Electronic structure; Simulated photoelectron spectrum; Tri-rhenium oxide cluster