Structure and stability of Ti2Bn (n=1-10) clusters: an ab initio investigation

Wang Zhuan-Yu; Kang Wei-Li; Jia Jian-Feng; Wu Hai-Shun

doi:10.7498/aps.63.233102

Abstract

Structures and stabilities of Ti2Bn (n=1-10) clusters have been systematically investigated by using the density-functional theory B3LYP method and ab initio CCSD(T) method. It is found that the ground state structures of the Bn clusters are substantially modified by doping two Ti atoms. Ti2Bn clusters have very clear growth patterns, namely to form bipyramid. All the most stable Ti2Bn can be visualized as bipyramids with the two Ti atoms located at the two apexes. Ti2B6, Ti2B7 and Ti2B8 are confirmed to be the magic number clusters based on the analysis of the second-order difference of energies. The dissociation energies, vertical ionization potentials and vertical electron affinities of Ti2Bn isomers are discussed. Ti2B6 cluster is found to be stable both kinetically and thermodynamically.

Keywords:

Authors and contacts

1.
School of Material and Chemistry Science, Shanxi Normal University, Linfen 041004, China
Funds: Project supported by the National Natural Science Foundation of China (Grant No. 21031003), the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 21103101), the Program for New Century Excellent Talents in University of Ministry of Education of China (Grant No. NCET-12-1035), and the Foundation for Key Program of Ministry of Education, China (Grant No. 212022).

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[34]	Wang R X, Zhang D J, Zhu R X, Liu C B 2007 Acta Chim. Sin. 65 2092 (in Chinese) [王若曦, 张冬菊, 朱荣秀, 刘成卜 2007 化学学报 65 2092]
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[36]	Dean J A 1992 Lange's Handbook of Chemistry (14 Ed.) (New York: McGraw-Hill) pp4.33-4.34
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[38]	Gu J B, Yang X D, Wang H Q, Li H F 2012 Chin. Phys. B 21 043102
[39]	Zhang S, Qin Y, Ma M F, Lu C, Li G Q 2014 Chin. Phys. B 23 013601
[40]	Salazar-Villanueva M, Hernández Tejeda P H, Pal U, Rivas-Silva J F, Rodríguez Mora J I, Ascencio J A 2006 J. Phys. Chem. A 110 10274
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Cited By

[1]	Alexandrova A N, Boldyrev A I, Zhai H J, Wang L S 2006 Coord. Chem. Rev. 250 2811
[2]	Boustani I 1997 Phys. Rev. B 55 16426
[3]	Tai T B, Grant D J, Nguyen M T, Dixon D A 2010 J. Phys. Chem. A 114 994
[4]	Zhai H J, Alexandrova A N, Birch K A, Boldyrev A I, Wang L S 2003 Angew. Chem. Int. Ed. 42 6004
[5]	Zhai H J, Kiran B, Li J, Wang L S 2003 Nat. Mater. 2 827
[6]	Zhao J, Wang L, Li F, Chen Z 2010 J. Phys. Chem. A 114 9969
[7]	Quarles K D, Kah C B, Gunasinghe R N, Musin R N, Wang X Q 2011 J. Chem. Theory Comput. 7 2017
[8]	Li F, Jin P, Jiang D, Wang L, Zhang S B, Zhao J, Chen F 2012 J. Chem. Phys. 136 074302
[9]	Lu H, Mu Y, Bai H, Chen Q, Li S D 2013 J. Chem. Phys. 138 024701
[10]	Lu H, Li S D 2013 J. Chem. Phys. 139 224307
[11]	Piazza Z A, Hu H S, Li W L, Zhao Y F, Li J, Wang L S 2014 Nat Commun. 5 3113
[12]	Romanescu C, Galeev T R, Sergeeva A P, Li W L, Wang L S, Boldyrev A I 2012 J. Organomet. Chem. 722 148
[13]	Romanescu C, Galeev T R, Li W L, Boldyrev A I, Wang L S 2011 Angew. Chem. Int. Ed. 50 9334
[14]	Galeev T R, Romanescu C, Li W L, Wang L S, Boldyrev A I 2012 Angew. Chem. Int. Ed. 51 2101
[15]	Li W L, Romanescu C, Galeev T R, Piazza Z A, Boldyrev A I, Wang L S 2011 J. Am. Chem. Soc. 134 165
[16]	Romanescu C, Galeev T R, Li W L, Boldyrev A I, Wang L S 2012 Acc. Chem. Res. 46 350
[17]	Luo Y H, Ge G X, Lei X L, Zhu H J, Wang X M 2008 Acta Phys. Sin. 57 5491 (in Chinese) [罗有华, 葛桂贤, 雷雪玲, 祝恒江, 王先明 2008 物理学报 57 5491]
[18]	Yang Z, Yan Y L, Zhao W J, Lei X L, Ge G X, Luo Y H 2007 Acta Phys. Sin. 56 2590 (in Chinese) [杨致, 闫玉丽, 赵文杰, 雷雪玲, 葛桂贤, 罗有华 2007 物理学报 56 2590]
[19]	Liu X, Zhao G F, Guo L J, Jing Q, Luo Y H 2007 Phys. Rev. A 75 063201
[20]	Yao J G, Wang X W, Wang Y X 2008 Chem. Phys. 351 1
[21]	Wang J F, Jia J F, Ma L J, Wu H S 2012 Acta Chim. Sin. 70 1643 (in Chinese) [王剑锋, 贾建峰, 马丽娟, 武海顺 2012 化学学报 70 1643]
[22]	Jia J, Ma L, Wang J F, Wu H S 2013 J. Mol. Model. 19 3255
[23]	Cheng S B, Berkdemir C, Castleman A W 2014 Phys. Chem. Chem. Phys. 16 533
[24]	Li W L, Ivanov A S, Federič J, Romanescu C, Črnušák I, Boldyrev A I, Wang L S 2013 J. Chem. Phys. 139 104312
[25]	Zhai H J, Wang L S, Zubarev D Y, Boldyrev A I 2006 J. Phys. Chem. A 110 1689
[26]	Xie L, Li W L, Romanescu C, Huang X, Wang L S 2013 J. Chem. Phys. 138 034308
[27]	Jia J, Li X, Li Y, Ma L, Wu H S 2014 Comput. Theoret. Chem. 1027 128
[28]	Becke A D 1993 J. Chem. Phys. 98 5648
[29]	Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785
[30]	Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Scalmani G, Barone V, Mennucci B, Petersson G A, Nakatsuji H, Caricato M, Li X, Hratchian H P, Izmaylov A F, Bloino J, Zheng G, Sonnenberg J L, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery J A, Peralta J E, Ogliaro F, Bearpark M, Heyd J J, Brothers E, Kudin K N, Staroverov V N, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant J C, Iyengar S S, Tomasi J, Cossi M, Rega N, Millam J M, Klene M, Knox J E, Cross J B, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann R E, Yazyev O, Austin A J, Cammi R, Pomelli C, Ochterski J W, Martin R L, Morokuma K, Zakrzewski V G, Voth G A, Salvador P, Dannenberg J J, Dapprich S, Daniels A D, Farkas O, Foresman J B, Ortiz J V, Cioslowski J, Fox D J 2010 Gaussian 09 (Revision C.01) (Wallingford: Gaussian Inc.)
[31]	L J, Wang Y, Zhu L, Ma Y 2012 J. Chem. Phys. 137 084104
[32]	Ruan W, Luo W L, Yu X G, Xie A D, Wu D L 2013 Acta Phys. Sin. 62 053103 (in Chinese) [阮文, 罗文浪, 余晓光, 谢安东, 伍冬兰 2013 物理学报 62 053103]
[33]	Ruan W, Wu D L, Luo W L, Yu X G, Xie A D 2014 Chin. Phys. B 23 023102
[34]	Wang R X, Zhang D J, Zhu R X, Liu C B 2007 Acta Chim. Sin. 65 2092 (in Chinese) [王若曦, 张冬菊, 朱荣秀, 刘成卜 2007 化学学报 65 2092]
[35]	Ruan W, Xie A D, Wu D L, Luo W L, Yu X G 2014 Chin. Phys. B 23 033101
[36]	Dean J A 1992 Lange's Handbook of Chemistry (14 Ed.) (New York: McGraw-Hill) pp4.33-4.34
[37]	Lin K H, Chen H T, Chen H L, Lin J S, Ju S P, Tseng C F 2013 J. Nanosci. NanoTechnol. 13 1414
[38]	Gu J B, Yang X D, Wang H Q, Li H F 2012 Chin. Phys. B 21 043102
[39]	Zhang S, Qin Y, Ma M F, Lu C, Li G Q 2014 Chin. Phys. B 23 013601
[40]	Salazar-Villanueva M, Hernández Tejeda P H, Pal U, Rivas-Silva J F, Rodríguez Mora J I, Ascencio J A 2006 J. Phys. Chem. A 110 10274
[41]	Makov G. 1995 J. Phys. Chem. A 99 9337

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Vol. 63, Issue 23 - 2014-12-05

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