title: Insights into the geometries, electronic and magnetic properties of neutral and charged palladium clusters.
abstract: We performed an unbiased structure search for low-lying energetic minima of neutral and charged palladium Pdn(Q) (n = 2-20, Q = 0, + 1 and -1) clusters using CALYPSO method in combination with density functional theory (DFT) calculations. The main candidates for the lowest energy neutral, cationic and anionic clusters are identified, and several new candidate structures for the cationic and anionic ground states are obtained. It is found that the ground state structures of small palladium clusters are more sensitive to the charge states. For the medium size Pdn(0/+/-) (n = 16-20) clusters, a fcc-like growth behavior is found. The structural transition from bilayer-like structures to cage-like structures is likely to occur at n = 14 for the neutral and cationic clusters. In contrast, for the anionic counterparts, the structural transition occurs at Pd13(-). The photoelectron spectra (PES) of palladium clusters are simulated based on the time-dependent density functional theory (TD-DFT) method and compared with the experimental data. The good agreement between the experimental PES and simulated spectra provides us unequivocal structural information to fully solve the global minimum structures, allowing for new molecular insights into the chemical interactions in the Pd cages.
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.|Department of Physics, Nanyang Normal University, Nanyang 473061, China.
authors.forename: Xiaodong
authors.initials: X
authors.lastname: Xing
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: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
authors.forename: Meng
authors.initials: M
authors.lastname: Ju
authors.affiliation: Department of Physics, Nanyang Normal University, Nanyang 473061, China.|Beijing Computational Science Research Center, Beijing 100084, China.
authors.forename: Cheng
authors.initials: C
authors.lastname: Lu
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
authors.forename: Yuanyuan
authors.initials: Y
authors.lastname: Jin
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
authors.forename: Xinxin
authors.initials: X
authors.lastname: Xia
authors.affiliation: Department of Chemistry, University of Patras, GR-26500 Patras, Greece.
authors.forename: George
authors.initials: G
authors.lastname: Maroulis