Structural and spectroscopic properties of small Pun (n=2–5) molecules

doi:10.1088/1674-1056/20/11/113601

中国物理B ›› 2011, Vol. 20 ›› Issue (11): 113601-113601.doi: 10.1088/1674-1056/20/11/113601

Structural and spectroscopic properties of small Pu_n (n=2–5) molecules

贾婷婷¹, 高涛¹, 雷强华², 罗德礼², 张云光³

(1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)National Key Laboratory of Surface Physics and Chemistry, Mianyang 621907, China; (3)School of Sciences, Xi'an Institute of Posts and Telecommunications, Xi'an 710100, China

收稿日期:2010-11-19 修回日期:2011-03-22 出版日期:2011-11-15 发布日期:2011-11-15

Structural and spectroscopic properties of small Pu_n (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

Received:2010-11-19 Revised:2011-03-22 Online:2011-11-15 Published:2011-11-15

摘要/Abstract

摘要： The equilibrium structures and the electronic, spectroscopic and thermodynamic properties of small Pu_n (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 D_3h symmetry, whereas for Pu₄, the ground state structure is a square (D_4h) and the spin polarization of 16 for molecule Pu₅ with square geometry (D_4h) 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 Pu_2-5 structures are presented. The relevant structural and chemical stabilities are predicted.

关键词: Pu_n molecule, molecular geometry, vibrational spectrum

Abstract: The equilibrium structures and the electronic, spectroscopic and thermodynamic properties of small Pu_n (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 D_3h symmetry, whereas for Pu₄, the ground state structure is a square (D_4h) and the spin polarization of 16 for molecule Pu₅ with square geometry (D_4h) 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 Pu_2-5 structures are presented. The relevant structural and chemical stabilities are predicted.

Key words: Pu_n molecule, molecular geometry, vibrational spectrum

中图分类号: (Spectroscopy and geometrical structure of clusters)

36.40.Mr

贾婷婷, 高涛, 张云光, 雷强华, 罗德礼. Structural and spectroscopic properties of small Pu_n (n=2–5) molecules[J]. 中国物理B, 2011, 20(11): 113601-113601.

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 Pu_n (n=2–5) molecules[J]. Chin. Phys. B, 2011, 20(11): 113601-113601.

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Structural and spectroscopic properties of small Pu_n (n=2–5) molecules

Structural and spectroscopic properties of small Pu_n (n=2–5) molecules

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