Theoretical study of geometry structures and stability of OsnN0,±(n=1—6) clusters

Tang Hui-Shuai; Zhang Xiu-Rong; Kang Zhang-Li; Wu Li-Qing

doi:10.7498/aps.60.053601

Abstract

The possible geometrical and electronic structures of (OsnN)0, ±(n=1—6) clusters are optimized by using the density functional theory (B3LYP) at the LANL2DZ level. For the ground state structures of (OsnN)0,±(n=1—6) clusters, the average binding energies, second finite differences, dissociation energies and energy gaps are analyzed. The calculated results show that there are many different isomerides in (OsnN)0,±(n=1—6) clusters. With the increase of number of atoms, the N atom tend to the peripheral endpoint; the clusters show "odd - even" oscillation and "magic number" effect. The cluster is more stable when the number of atoms is even than odd. It was found that the Os3N+ and Os5N+ clusters are the most stable and n=4 clusters is the least stable, yet the stability of (OsnN)0,±(n=1—6) clusters have increased significantly than pure osmium clusters.

Keywords:

Authors and contacts

(1)Research Institute of Higher Education, Jiangsu University of Science and Echnology, Zhenjiang 212003, China; (2)School of Materials Science and Engineering, Jiangsu University of Science and Technology; Zhenjiang 212003, China; (3)School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, China

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Cited By

[1]	Feng C J, Xue Y H, Zhang X Y, Zhang X C 2009 Chin. Phys. B 18 1436
[2]	Zhao L X, Feng X J, Cao T T, Liang X, Luo Y H 2009 Chin. Phys. B 18 2709
[3]	Wang S Y, Duan G Y, Qiu J H 2006 Acta Phys. Sin. 55 1979(in Chinese) [王松有、段国玉、邱建红 2006 物理学报 55 1979]
[4]	Li X B, Wang H Y, Luo J S, Wu W D, Tang Y J 2009 Acta Phys. Sin. 58 6134(in Chinese)[李喜波、王红艳、罗江山、吴卫东、唐永建 2009 物理学报 58 6134]
[5]	Gu J, Wang S Y, Gou B C 2009 Acta Phys. Sin. 58 3338 (in Chinese)[顾娟、王山鹰、苟秉聪 2009 物理学报 58 3338]
[6]	Jing Q, Zhang J, Wang Q L, Luo Y H 2007 Acta Phys. Sin. 56 4477(in Chinese)[井群、张俊、王清林、罗有华 2007 物理学报 56 4477]
[7]	Li E L, Wang X W, Chen G C, Ma H, Xue Y 2006 Acta Phys. Sin. 55 2249 (in Chinese)[李恩玲、王雪雯、陈贵灿、马红、薛英 2006 物理学报 55 2249]
[8]	Thomas O C, Zheng W J, Kit B H 2001 Journal of Chemical Physics 114 5514
[9]	Zhang X R, Ding X L, Yang J L 2005 Journal of Molecular Structure: Theochem 757 113
[10]	Zhang X R, Ding X L, Fu Q, Yang J L 2008 Journal of Molecular Structure: Theochem 867 17
[11]	Song B, Ling L, Cao P L 2004 Chin. Phys. 13 489
[12]	Li Z J, Li J H 2008 Chin. Phys. B 17 2951
[13]	Lu Z H, Cao J X 2008 Chin. Phys. 17 3336
[14]	Li X B, Wang H Y, Luo J S, Guo Y D, Wu W D, Tang Y J 2009 Chin. Phys. 18 3414
[15]	Young T H, Chuang W Y 2002 Journal of Membrane Science 210 34923
[16]	Tian F Y, Wang Y X, Jing Q, Tian K, Luo Y H 2008 Acta Phys. Sin. 57 1648 (in Chinese) [田付阳、王渊旭、井群、田凯、罗有华 2008 物理学报 57 1648]
[17]	Chen X, Peng X, Deng K M, Xiao C Y, Hu F L, Tan W S 2009 Acta Phys. Sin. 58 5370 (in Chinese) [陈宣、彭霞、邓开明、肖传云、胡凤兰、谭伟石 2009 物理学报 58 5370]
[18]	Xu H B, Wang Y X 2009 Acta Phys. Sin. 58 5645 (in Chinese) [许红斌、王渊旭 2009 物理学报 58 5645]
[19]	Liang Y C, Guo WL, Fang Z 2007 Acta Phys. Sin. 56 4847 (in Chinese) [梁拥成、郭万林、方忠 2007 物理学报 56 4847]
[20]	Cumberland R W, Weinberger M B, Gilman J J, Clark S M, Tolbert S H, Kaner R B 2005 J. Am. Chem. Soc. 127 7264
[21]	Zhang X R, Zhang W 2009 Journal of Jiangsu University of Science and Technology 23 183 (in Chinese)[张秀荣、张伟 2009 江苏科技大学学报 23 183]
[22]	Xie X G 1999 Ph. D. Dissertation (Jilin: Jilin University)(in Chinese)[谢小光 1999 博士学位论文 (吉林: 吉林大学)]
[23]	Shapley P A, Marshman R M, Shusta J M 1994 Inorg. Chem. 33 498
[24]	Chiu S M, Wong T W, Man W L 2001 J. Am. Chem. Soc. 123 12720
[25]	Li Z Y, Yu W Y, Che C M 1992 J. Chem. Soc., Dalt on Trans. 1657
[26]	Sheng Y, Mao H P, Tu M J 2008 Acta Phys. Sin. 57 4153 (in Chinese) [盛勇、毛华平、涂铭旌 2008 物理学报 57 4153]
[27]	Qi K T, Yang C L, Li B 2009 Acta Phys. Sin. 58 6956 (in Chinese) [齐凯天、杨传路、李兵 2009 物理学报 58 6956]
[28]	Liu L R, Lei X L, Chen H, Zhu H J 2009 Acta Phys. Sin. 58 5355 (in Chinese) [刘立仁、雷雪玲、陈杭、祝恒江 2009 物理学报 58 5355]
[29]	Yang J, Wang N Y, Zhu D J, Chen X, Deng K M, Xiao C Y 2009 Acta Phys. Sin. 58 3112 (in Chinese) [杨剑、王倪颖、朱冬玖、陈宣、邓开明、肖传云 2009 物理学报 58 3112]

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Vol. 60, Issue 5 - 2011-03-05

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