title: Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations.
abstract: We present a combined experimental and theoretical study of ruthenium doped germanium clusters, RuGen(-) (n = 3-12), and their corresponding neutral species. Photoelectron spectra of RuGen(-) clusters are measured at 266 nm. The vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) are obtained. Unbiased CALYPSO structure searches confirm the low-lying structures of anionic and neutral ruthenium doped germanium clusters in the size range of 3 ≤ n ≤ 12. Subsequent geometry optimizations using density functional theory (DFT) at PW91/LANL2DZ level are carried out to determine the relative stability and electronic properties of ruthenium doped germanium clusters. It is found that most of the anionic and neutral clusters have very similar global features. Although the global minimum structures of the anionic and neutral clusters are different, their respective geometries are observed as the low-lying isomers in either case. In addition, for n > 8, the Ru atom in RuGen(-/0) clusters is absorbed endohedrally in the Ge cage. The theoretically predicted vertical and adiabatic detachment energies are in good agreement with the experimental measurements. The excellent agreement between DFT calculations and experiment enables a comprehensive evaluation of the geometrical and electronic structures of ruthenium doped germanium clusters.
authors.affiliation: Department of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China.|Department of Physics, Nanyang Normal University, Nanyang 473061, China.
authors.forename: Yuanyuan
authors.initials: Y
authors.lastname: Jin
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
authors.forename: Shengjie
authors.initials: S
authors.lastname: Lu
authors.affiliation: Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy, The University of Edinburgh, Edinburgh EH9 3JZ, United Kingdom.
authors.forename: Andreas
authors.initials: A
authors.lastname: Hermann
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
authors.forename: Xiaoyu
authors.initials: X
authors.lastname: Kuang
authors.affiliation: Department of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China.
authors.forename: Chuanzhao
authors.initials: C
authors.lastname: Zhang
authors.affiliation: Department of Physics, Nanyang Normal University, Nanyang 473061, China.|Department of Physics and High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, United States.
authors.forename: Cheng
authors.initials: C
authors.lastname: Lu
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
authors.forename: Hongguang
authors.initials: H
authors.lastname: Xu
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
authors.forename: Weijun
authors.initials: W
authors.lastname: Zheng