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

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

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.

Keywords: Pu_n molecule molecular geometry vibrational spectrum

Received: 19 November 2010
Revised: 22 March 2011
Accepted manuscript online:

PACS:

36.40.Mr

(Spectroscopy and geometrical structure of clusters)

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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 2011 Chin. Phys. B 20 113601

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

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