-
采用密度泛函理论(DFT)中的B3LYP方法,在Lanl2dz基组水平上对(OsnN)0,±(n=1—6)团簇的各种可能构型进行了几何参数全优化,得到了它们的基态构型;并对基态构型的平均结合能(Eb) 、二阶能量差分(Δ2En) 、解离能(Ed)和能隙(Eg)进行了理论研
-
关键词:
- OsnN0 /
- ±(n=1—6)团簇 /
- 几何结构 /
- 稳定性 /
- 密度泛函理论
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:
- OsnN0 /
- ±(n=1—6) clusters /
- geometrical structures /
- stability /
- density functional theory
[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 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 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 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 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 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 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 58 5370]
[18] Xu H B, Wang Y X 2009 Acta Phys. Sin. 58 5645 (in Chinese) [许红斌、 王渊旭 2009 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 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 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 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 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 58 3112]
-
[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 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 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 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 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 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 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 58 5370]
[18] Xu H B, Wang Y X 2009 Acta Phys. Sin. 58 5645 (in Chinese) [许红斌、 王渊旭 2009 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 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 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 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 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 58 3112]
计量
- 文章访问数: 8084
- PDF下载量: 669
- 被引次数: 0
下载:
