SIOC 中文
ACS
Adv search

Acta Chimica Sinica >

2012 , Vol. 70 >Issue 15: 1643 - 1649

DOI: https://doi.org/10.6023/A12030032

Full Papers

Structure and Stability of TiBn (n＝1—12) Clusters: An ab initio Investigation

  • Wang Jianfeng ,
  • Jia Jianfeng ,
  • Ma Lijuan ,
  • Wu Haishun
Expand
  • School of Material and Chemistry Science, Shanxi Normal University, Linfen 041004

Received date: 2012-03-23

  Online published: 2012-07-06

Supported by

Project supported by the National Basic Research 973 Pre-research Program of China (No. 2010CB635110) and the National Natural Science Foundation of China (No. 21103101).

Fold

Abstract

Based on the density functional theoretical (DFT) BPBE and ab initio CCSD(T) calculations, the geometries and stabilities of TiBn (n＝1—12) clusters have been systematically investigated. For BPBE calculations, the orbitals of B atoms are described by the 6-311+G(d) basis set, and that of Ti atom by CEP-121G basis set. For CCSD(T) calculations, CC-PVTZ basis set is applied for both B and Ti atoms. It is found that the most stable TiBn clusters can be constructed from the most stable Bn+1 clusters when n≤6, except of TiB4, by replacing one B atom at the edge of the Bn+1 cluster with one Ti atom. With the increase of n, the TiBn clusters evolve from planar structure to three-dimensional structure. From TiB7 to TiB12, the most stable structure has nest-like structure. The calculated second-order difference of energies manifests that the magic numbers of stability are 2, 8 and 10 for the TiBn clusters in CCSD(T) level, which is different from the result of DFT calculations. Both BPBE and PW91 methods of DFT showed the magic numbers of stability are 3, 7 and 10. This difference implies the importance of electronic correlation in TiBn clusters. The vertical ionization potentials (VIP) and vertical electronic affinities (VEA) of TiBn clusters are reported at CCSD(T) level. The TiBn clusters with closed-shell electronic configuration have smaller VEA and greater VIP, which are more stable in the chemical reactivity view of point.

Key words： TiBn cluster; stability; ab initio calculation; electronic structure

Cite this article

Wang Jianfeng , Jia Jianfeng , Ma Lijuan , Wu Haishun . Structure and Stability of TiBn (n＝1—12) Clusters: An ab initio Investigation[J]. Acta Chimica Sinica, 2012 , 70(15) : 1643 -1649 . DOI: 10.6023/A12030032

References

[1] Meng, S.; Kaxiras, E.; Zhang, Z. Nano Lett. 2007, 7, 3.

[2] Zhao, Y. F.; Lusk, M. T.; Dillon, A. C.; Heben, M. J.; Zhang, S. B.

Nano. Lett. 2008, 8, 1.

[3] Li, F.; Zhao, J.; Chen, Z. Nanotechnology 2010, 21, 134006.

[4] Li, Y. C.; Zhou, G.; Li, J.; Gu, B. L.; Duan, W. H. J. Phys. Chem. C 2008, 112, 19268.

[5] Wu, G.; Wang, J. L.; Zhang, X.; Zhu, L. J. Phys. Chem. C 2009, 113, 7052.

[6] Li, M.; Li, Y.; Zhou, Z.; Shen, P.; Chen, Z. Nano Lett. 2009, 9, 1944.

[7] Zhao, J.; Wang, L.; Li, F.; Chen, Z. J. Phys. Chem. A 2010, 114, 9969.

[8] Kregg, D. Q.; Cherno, B. K.; Rosi, N. G.; Ryza, N. M.; Wang, X. Q. J. Chem. Theory Comput. 2011, 7, 2017.

[9] Li, F.; Jin, P.; Jiang, D.; Wang, L.; Zhang, B. S. J. Chem. Phys. 2012, 136, 074302.

[10] An, W.; Bulusu, S.; Gao, Y.; Zeng, X. C. J. Chem. Phys. 2006, 124, 154310.

[11] Zhai, H. J.; Wang, L. S.; Zubarev, D. Y.; Boldyrev, A. I. J. Phys. Chem. A 2006, 110, 1689.

[12] Lei, X.-L.; Zhu, H.-J.; Ge, G.-X.; Wang, X.-M.; Luo, Y.-H. Acta Phys. Sin. 2008, 57, 5491. (雷雪玲, 祝恒江, 葛桂贤, 王先明, 罗有华, 物理学报, 2008, 57, 5491.)

[13] Yang, Z.; Yan, Y.-L.; Zhao, W.-J.; Lei, X.-L.; Ge, G.-X.; Luo, Y.-H. Acta Phys. Sin. 2007, 56, 2590. (杨致, 闰玉丽, 赵文杰, 雷雪玲, 葛桂贤, 罗有华, 物理学报, 2007, 56, 2590.)

[14] Liu, X.; Zhao, G. F.; Guo, L. J.; Jing, Q.; Luo, Y. H. Phys. Rev. A 2007, 75, 06321.

[15] Mustafa, B.; Ziya, B. G. J. Alloys Compd. 2011, 509, 4214.

[16] Liu, L.-R.; Lei, X.-L.; Chen, H.; Zhu, H.-J. J. At. Mol. Phys. 2009, 26, 474. (刘立仁, 雷雪玲, 陈杭, 祝恒江, 原子与分子物理学报, 2009, 26, 474.)

[17] Truong, B. T.; Minh, T. N. Chem. Phys. 2010, 375, 35.

[18] Yao, J. G.; Wang, X. W.; Wang, Y. X. Chem. Phys. 2008, 351, 1.

[19] Feng, X. J.; Luo, Y. H. J. Phys. Chem. A 2007, 111, 2420.

[20] Huang, H.-S.; Wu, L.-F.; Zhao, D.-Q.; Wang, X.-M.; Huang, X.-W.; Li, Y.-C. J. At. Mol. Phys. 2011, 28, 676. (黄海深, 伍良福, 赵冬秋, 王小满, 黄晓伟, 李蕴才, 原子与分子物理学报, 2011, 28, 676.)

[21] Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.

[22] Becke, A. D. J. Chem. Phys. 1993, 98, 5648.

[23] Du, J. G.; Wang, H. Y.; Jiang, G. J. Mol. Struct. Theochem. 2007, 817, 47.

[24] Lombardi, J. R.; Davis, B. Chem. Rev. 2002, 102, 2431.

[25] Knight, L. B.; Gregory, B. W.; Cobranchi, S. T.; Feller, D.; Davidson, E. R. J. Am. Chem. Soc. 1987, 109, 3521.

[26] Freely available at the URL: http: //cp2k. berlios. de, released under GPL license.

[27] Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H. J.; Wang, L. S. Coord. Chem. Rev. 2006, 250, 2811. Martin, S. V.; Pedro, H. H. T.; Umapada, P.; Jose, F. R. S.; Jose, I. R. M.; Jorge, A. A. J. Phys. Chem. A 2006, 110, 10274.
Options
Outlines

/

〈 〉