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Structural and spectroscopic properties of small Pun (n=2–5) molecules |
Jia Ting-Ting(贾婷婷)a), Gao Tao(高涛) a)† , Zhang Yun-Guang(张云光)b), Lei Qiang-Hua(雷强华)c), and Luo De-Li(罗德礼) c) |
a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b School of Sciences, Xi'an Institute of Posts and Telecommunications, Xi'an 710100, China; c National Key Laboratory of Surface Physics and Chemistry, Mianyang 621907, China |
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Abstract The equilibrium structures and the electronic, spectroscopic and thermodynamic properties of small Pun (n=2-5) molecules are systematically investigated using the methods of general gradient approximation (GGA) of density functional theory (DFT). The results show that the bond length of the lowest-energy structure of Pu2 is 2.578 AA. The ground state structure of Pu3 is a triangle with D3h symmetry, whereas for Pu4, the ground state structure is a square (D4h) and the spin polarization of 16 for molecule Pu5 with square geometry (D4h) is the most stable structure. For the ground state structures, the vibrational spectra as well as thermodynamic parameters are worked out. In addition, the values for the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) along with the energy gap of all the Pu2-5 structures are presented. The relevant structural and chemical stabilities are predicted.
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Received: 19 November 2010
Revised: 22 March 2011
Accepted manuscript online:
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PACS:
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36.40.Mr
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(Spectroscopy and geometrical structure of clusters)
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Cite this article:
Jia Ting-Ting(贾婷婷), Gao Tao(高涛), Zhang Yun-Guang(张云光), Lei Qiang-Hua(雷强华), and Luo De-Li(罗德礼) Structural and spectroscopic properties of small Pun (n=2–5) molecules 2011 Chin. Phys. B 20 113601
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