Auswahl der wissenschaftlichen Literatur zum Thema „Ju Xian zhong yi yi yuan“

The geometries, stabilities of VGen0/- (n = 9 - 13) clusters were systematically studied by the density functional theory (DFT) using the BP86 functional and LANL2DZ basis set. Several possible multiplicities of each cluster were tested to determine the most stable structure among the isomers. The average binding energy per atom, fragmentation energy, second order energy difference and HOMO-LUMO gaps were evaluated. The results indicated that the neutral and anionic clusters possess higher stability when n = 10 and 12. The vertical detachment energy (VDE) and adiabatic detachment energy (ADE) were also calculated for anionic cluster to investigate their stabilities. Among neutral clusters, VGe10 had both the highest vertical ionization potential (VIP) and chemical hardness. Keywords BP86/LANL2DZ, binding energy, VGen0/- clusters, structure of clusters References [1] Shunping Shi, Yiliang Liu, Chuanyu Zhang, Banglin Deng, Gang Jiang (2015). 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Monolithic Germanium/Silicon Photodetectors With Decoupled Structures: Resonant APDs and UTC Photodiodes. IEEE Journal of Selected Topics in Quantum Electronics, 20 (6), pp. 3802214-3802227.[6] Chia-Yun Chou, Gyeong S. Hwang (2014). On The Origin of The Significant Difference in Lithiation Behavior Between Silicon and Germanium. Journal of Power Sources, 263, pp. 252-258.[7] Siwen Zhang, Bosi Yin, Yang Jiao, Yang Liu, Xu Zhang, Fengyu Qu, Ahmad Umar, Xiang Wu (2014). Ultra-long Germanium Oxide Nanowires: Structures and Optical Properties. Journal of Alloys and Compounds, 606, pp. 149-153.[8] T. Herrmannsdörfer, V. Heera, O. Ignatchik, M. Uhlarz, A. Mücklich, M. Posselt, H. Reuther, B. Schmidt, K.-H. Heinig, W. Skorupa, M. Voelskow, C. Wündisch, R. Skrotzki, M. Helm, and J. Wosnitza (2009).Superconducting State in a Gallium-Doped Germanium Layer at Low Temperatures. Physical Review Letters, 102, pp. 217003-217006.[9] Vijay Kumar, and Yoshiyuki Kawazoe (2002). Metal-Encapsulated Caged Clusters of Germanium with Large Gaps and Different Growth Behavior than Silicon. Physical Review Letters, 88, pp. 235504-235507.[10] Xiao-Jiao Deng, Xiang-Yu Kong, Hong-Guang Xu, Xi-Ling Xu, Gang Feng, and Wei-Jun Zheng (2015). Photoelectron Spectroscopy and Density Functional Calculations of VGen- (n = 3 − 12) Clusters. The Journal of Physical Chemistry C, 119 (20), pp. 11048-11055.[11] John P. Perdew, Kieron Burke, and Matthias Ernzerhof (1996).Generalized Gradient Approximation Made Simple. Physical Review Letters, 77, pp. 3865-3868.[12] Chaouki Siouani, Sofiane Mahtout, Sofiane Safer, and Franck Rabilloud (2017).Structure, Stability and Electronic and Magnetic Properties of VGen (n = 1 - 19) Clusters. 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Density-functional exchange - energy approximation with correct asymptotic behavior.Physical Review A, 38, pp. 3098-3100.[18] Willard R. Wadt, P. Jeffrey Hay (1985). Ab initio effective core potentials for molecular calculations.Potentials for main group elements Na to Bi.The Journal of Chemical Physics, 82 (1), pp. 284-298.[19] Willard R. Wadt, P. Jeffrey Hay (1985). Ab initio effective core potentials for molecular calculations.Potentials for K to Au including the outermost core orbitals.The Journal of Chemical Physics, 82 (1), pp. 299-310.[20] Willard R. Wadt, P. Jeffrey Hay (1985). Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg. The Journal of Chemical Physics, 82 (1), pp. 270-283.[21] Gabriele Manca, Samia Kahla, Jean-Yves Saillard, Rémi Marchal, Jean-François Halet (2017). Small Ligated Organometallic Pdn Clusters (n = 4 - 12): A DFT Investigation. Journal of Cluster Science, 28 (2), pp. 853-868.[22] Tran Dieu Hang, Huynh Minh Hung, Lam Ngoc Thiem. Hue M. T. Nguyen (2015). Electronic structure and thermochemical properties of neutral and anionic rhodium clusters Rhn, n = 2 – 13. Evolution of structures and stabilities of binary clusters RhmM (M = Fe, Co, Ni; m = 1 – 6). Computational and Theoretical Chemistry, 1068, pp. 30–41.[23] Michael J. Frisch, et al. (2010). Gaussian 09, Revision C.01.Gaussian, Inc., Wallingford CT.