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Density functional study on the bimetallic TimZrn (n+m ≤ 5) clusters and their interactions with H2 |
Ge Zhang(张鸽), Yong Sheng(盛勇) |
College of Materials Science and Engineering, Sichuan University, Chengdu 610065, China |
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Abstract Equilibrium geometries, stabilities, and electronic properties of small TimZrn (n+m ≤ 5) clusters were investigated using the density functional method. The ground states were determined, and it was found that the larger clusters and those consisting of more Zr atoms are more stable. The electronic properties of the clusters were discussed based on HOMO-LUMO gaps, vertical ionization potentials (VIP), and vertical electron affinities (VEA). Furthermore, we studied the interactions between those clusters and molecular hydrogen, and found that in all the cases dissociative chemisorptions occurred. According to the chemisorption energies, the pure Zr clusters are relatively more active towards H2 when compared with the others except Ti3Zr, which shows the highest activity. The magnetic moments of TimZrn and TimZrnH2 were also compared, and the results show that the hydrogenated clusters have the same or decreased total magnetic moments with respect to the bare clusters except for Ti3Zr2.
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Received: 18 January 2018
Revised: 07 June 2018
Accepted manuscript online:
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PACS:
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36.40.-c
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(Atomic and molecular clusters)
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36.40.Jn
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(Reactivity of clusters)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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Fund: Project supported by the Scientific Research Plan Foundation of Sichuan Education Department of China (Grant No. 2014JY0072). |
Corresponding Authors:
Yong Sheng
E-mail: shengyong69@163.com
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Cite this article:
Ge Zhang(张鸽), Yong Sheng(盛勇) Density functional study on the bimetallic TimZrn (n+m ≤ 5) clusters and their interactions with H2 2018 Chin. Phys. B 27 093601
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[1] |
Schmid G 1992 Chem. Rev. 92 1709
|
[2] |
Lewis L N 1993 Chem. Rev. 93 2693
|
[3] |
Halperin W P 1986 Rev. Mod. Phys. 58 533
|
[4] |
Baletto F and Ferrando R 2005 Rev. Mod. Phys. 77 371
|
[5] |
Ferligoj A 1997 Proc. 19th International Conference Information Technology Interfaces, June 17-20, 1997, Pula, Croatia, p. 253
|
[6] |
Liu S R, Zhai H J, Castro M and Wang L S 2003 J. Chem. Phys. 118 2108
|
[7] |
Sakurai M, Watanabe K, Sumiyama K and Suzuki K 1999 J. Chem. Phys. 111 235
|
[8] |
Bouderbala W and Boudjahem A G 2014 Physica B 454 217
|
[9] |
Rodríguez-Kessler P L and Ricardo-Chávez J L 2015 Chem. Phys. Lett. 622 34
|
[10] |
Javan M B 2015 J. Alloys Compd. 643 56
|
[11] |
Sosa-Hernández E M, Montejano-Carrizales J M and Alvarado-Leyva P G 2016 Eur. Phys. J. D 70 208
|
[12] |
Li W Y and Chen F Y 2014 Chin. Phys. B 23 117103
|
[13] |
Li T H, Wong P C, Chang S F, Tsai P H, Jang J S C and Huang J C 2017 Mat. Sci. Eng. C 75 1
|
[14] |
Oh M Y, Kim W G, Choe H C and Ko Y M 2009 Corros. Eng. Sci. Tec. 8 29
|
[15] |
María H A D, Juan M C, Beleń B B, Marcos F G and Javier S 2007 Chem. Mater. 19 4283
|
[16] |
Visintin A, Peretti H A, Tori C A and Triaca W E 2001 Int. J. Hydrogen Ene. 26 683
|
[17] |
Fukunaga T, Itoh K, Hashi K and Aoki K 2002 Appl. Phys. A 74[Suppl.] 957
|
[18] |
Idrobo J C, Öǧüt S and Jellinek J 2005 Phys. Rev. B 72 085445
|
[19] |
Martin S V, Pedro H H T, Umapada P, Jose F R S, Jose I R M and Jorge A A 2006 J. Phys. Chem. A 110 10274
|
[20] |
Medina J, Coss de R, Tapia A and Canto G 2010 Eur. Phys. J. B 76 427
|
[21] |
Sun H Q, Ren Y, Wu Z F and Xu Z 2015 Comput. Theor. Chem. 74 1062
|
[22] |
Turgut B, Sakir E, Masaru H and Shoichi T 2000 J. Phys. E 8 223
|
[23] |
Wang C C, Zhao R N and Hang J G 2006 J. Chem. Phys. 124 194301
|
[24] |
Zhao W J, Lei X L, Yan Y L, Yang Z and Luo Y H 2007 Acta Phys. Sin. 56 5209 (in Chinese)
|
[25] |
Du J G, Sun X Y and Jiang G 2009 Eur. Phys. J. D 55 111
|
[26] |
Hurtabo R B, Cortez-Valadez M, Gámez-Corrales R and Flores-Acosta M 2018 Comput. Theor. Chem. 32 1124
|
[27] |
Rodríguez-Kessler P L and Rodríguez-Domínguez A R 2016 J. Chem. Phys. A 120 2401
|
[28] |
Zhao G F, Sheng X F, Zhi L L, Sun J M and Gu Y Z 2009 J. Mol. Struc. Theochem. 908 40
|
[29] |
Chattaraj D, Bhattacharya S, Dash S and Majumder C 2016 J. Appl. Phys. 120 094301
|
[30] |
Sheng X F, Zhao G F and Zhi L L 2008 J. Phys. Chem. C 112 17828
|
[31] |
Kumar T J D, Weck P F and Balakrishnan N 2007 J. Phys. Chem. C 111 7494
|
[32] |
Tarakeshwar P, Kumar T J D and Balakrishnan N 2008 J. Phys. Chem. A 112 2846
|
[33] |
Shang M H, Wei S H and Zhu Y J 2009 J. Phys. Chem. C 113 1550
|
[34] |
Ge G X, Yan H X, Jing Q and Luo Y H 2011 J. Clust. Sci. 22 473
|
[35] |
Ling G 2012 J. Nanopart. Res. 14 957
|
[36] |
Zhong M M, Huang C and Wang G Z 2017 J. Alloys Compd. 725 388
|
[37] |
Wen J H, Chen G X, Zhang J M and Wu H 2018 J. Phys. Chem. Solids 115 84
|
[38] |
Wang Q, Li Q, Dai J F and Guo Y Q 2012 J. At. Mol. Phys. 29 437
|
[39] |
Andrae D, Haubermann U, Dolg M, Stoll H and Preub H 1990 Theor. Chim. Acta 77 123
|
[40] |
Weigend F and Ahlrichs R 2005 Phys. Chem. Chem. Phys. 7 3297
|
[41] |
Lombardi J R and Davis B 2002 Chem. Revs. 102 2431
|
[42] |
Salazar-Villanueva M, Hernández Tejeda P H, Pal U, Rivas-Silva J F, Rodríguez Mora J I and Ascencio J A 2006 J. Phys. Chem. A 110 10274
|
[43] |
Lide D R 2007 CRC Handbook Chem. Phys. (88th Edn.) (Boca Ration:CRC Press) p. 1024
|
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