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Chin. Phys. B, 2011, Vol. 20(11): 113601    DOI: 10.1088/1674-1056/20/11/113601
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

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
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.
Keywords:  Pun 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)  

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

[1] Korzhavyi P A, Vitos L, Andersson D A and Johansson B 2004 Nature Mater. 3 225
[2] Shim J H, Haule K and Kotliar G 2007 Nature 446 513
[3] Wu X Y and Ray A K 2001 Phys. B 293 362
[4] Savrasov S Y, Kotllar G and Abrahams E 2001 Nature 410 793
[5] Silver G L 2003 Appl. Radi. Isot. 59 217
[6] Huda M N and Ray A K 2005 Phys. Rev. B 72 085101
[7] Sarrao J L, Morales L A, Thompson J D, Scott B L, Stewart G R, Wastin F, Rebizant J, Boulet P, Colineau E and Lander G H 2002 Nature 420 297
[8] Wu X Y and Ray A K 2001 Phys. B 301 359
[9] Archibong E F and Ray A K 2000 J. Mol. Struct. (Theochem) 530 165
[10] Sun B and Zhang P 2008 Chin. Phys. B 17 1364
[11] Meng D Q, Liu X Y, Zhang W X, Wang H Y, Li Q and Zhu Z H 2000 Journal of Atomic and Molecular Physics 17 411 (in Chinese)
[12] Meng D Q, Jiang G, Liu X Y, Luo D L, Zhang W X and Zhu Z H 2001 Acta Phys. Sin. 50 1268 (in Chinese)
[13] Meng D Q, Zhu Z H and Jiang G 2002 J. Mol. Struct. 610 241
[14] Zhang X R, Ding X L, Fu Q and Yang J L 2008 J. Mol. Struct. (Theochem) 867 17
[15] Villanueva M S, Tejeda P H H, Pal U, Silva J F R, Mora J I R and Ascencio J A 2006 J. Phys. Chem. A 110 10274
[16] Sebetci A 2008 Chem. Phys. 354 196
[17] van Lenthe E, Baerends E J and Snijders J G 1993 J. Chem. Phys. 99 4597
[18] van Lenthe E, Baerends E J and Snijders J G 1994 J. Chem. Phys. 101 9783
[19] van Lenthe E, Baerends E J and Snijders J G 1999 J. Chem. Phys. 110 8943
[20] Perdew J P 1986 Phys. Rev. B 33 8822
[21] Perdew J P 1986 Phys. Rev. B 34 7406
[22] Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[23] Becke A D 1986 J. Chem. Phys. 84 4524
[24] Becke A D 1993 J. Chem. Phys. 98 5648
[25] Shannon R D 1976 Acta Crys. Sect. A 32 751
[26] Zhang Y G and Li Y D 2010 Chin. Phys. B 19 033302
[27] Kaltsoyannis N 2000 Inorg. Chem. 39 6009
[28] Bowmaker G A, Görling A, Häbberlen O, Rösch N, Goodman G L and Ellis D E 1992 Inorg. Chem. 31 577
[29] Adamo C and Barone V 1998 J. Chem. Phys. 108 664
[30] van Lenthe E, Snijders J G and Baerends E J 1996 J. Chem. Phys. 105 6505
[31] Gagliardi L and Roos B O 2005 Nature 433 848
[32] Becke A D 1988 Phys. Rev. A 38 3098
[33] Mao H P, Wang H Y, Ni Y, Xu G L, Ma M Z, Zhu Z Z and Tang Y J 2004 Acta Phys. Sin. 53 1766 (in Chinese)
[34] Wang M, Huang X W, Du Z L and Li Y C 2009 Chem. Phys. Lett. 480 258
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