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Chin. Phys. B, 2020, Vol. 29(7): 077801    DOI: 10.1088/1674-1056/ab99b4
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

A theoretical study on chemical ordering of 38-atom trimetallic Pd-Ag-Pt nanoalloys

Songül Taran1, Ali Kemal Garip2, Haydar Arslan2
1 Department of Physics, Duzce University, Duzce 81620, Turkey;
2 Department of Physics, Zonguldak Bulent Ecevit University, Zonguldak 67100, Turkey
Abstract  In this study, truncated octahedron (TO) structure is selected for further analysis and we focus on 38-atom Pd-Pt-Ag trimetallic nanoalloys. The best chemical ordering structures of PdnAg32-nPt6 trimetallic nanoalloys are obtained at Gupta level. The structures with the lowest energy at Gupta level are then re-optimized by density functional theory (DFT) relaxations and DFT results confirm the Gupta level calculations with small shifts on bond lengths indicating TO structure is favorable for 38-atom of PdnAg32-nPt6 trimetallic nanoalloys. The DFT excess energy analysis shows that Pd8Ag24Pt6 composition has the lowest excess energy value in common with excess energy analysis at Gupta level. In Pd8Ag24Pt6 composition, eight Pd atoms are central sites of 8 (111) hexagonal facets of TO, 24 Ag atoms locate on surface, and 6 Pt atoms locate at the core of the structure. It is also obtained that all of the compositions except Pd18Ag14Pt6 and Pd20Ag12Pt6 exhibit a octahedral Pt core. Besides, it is observed that there is a clear tendency for Ag atoms to segregate to the surface and also Pt atoms prefer to locate at core due to order parameter (R) variations.
Keywords:  nanoalloys      chemical ordering      optimization      density functional theory (DFT)  
Received:  25 March 2020      Revised:  28 May 2020      Published:  05 July 2020
PACS:  78.67.Bf (Nanocrystals, nanoparticles, and nanoclusters)  
  31.15.E-  
  36.40.-c (Atomic and molecular clusters)  
Corresponding Authors:  Songül Taran     E-mail:  songultaran@duzce.edu.tr

Cite this article: 

Songül Taran, Ali Kemal Garip, Haydar Arslan A theoretical study on chemical ordering of 38-atom trimetallic Pd-Ag-Pt nanoalloys 2020 Chin. Phys. B 29 077801

[1] Kaiser J, Leppert L, Welz H, Polzer F, Wunder S, Wanderka N, Albrecht M, Lunkenbein T, Breu J, Kümmel S, Lu Y and Ballauff M 2012 Phys. Chem. Chem. Phys. 14 6487
[2] Rodrigues D D C, Nascimento A M, Duarte H A and Belchior J C 2008 Chem. Phys. 349 91
[3] Chen F and Johnston R L 2008 ACS Nano 2 165
[4] Darby S, Mortimer-Jones T V, Johnston R L and Roberts C 2002 J. Chem. Phys. 116 1536
[5] Davis J B A, Johnston R L, Rubinovich L and Polak M 2014 J. Chem. Phys. 141 224307
[6] Curley B C, Rossi G, Ferrando R and Johnston R L 2007 Eur. Phys. J. D 43 53
[7] Zhu B, Front A, Guesmi H, Creuze J, Legrand B and Mottet C 2017 Comput. Theor. Chem. 1107 49
[8] Demiroglu I, Li Z Y, Piccolo L and Johnston R L 2016 Catal. Sci. Technol. 6 6916
[9] Negreiros F R, Taherkhani F, Parsafar G, Caro A and Fortunelli A 2012 J. Chem. Phys. 137 194302
[10] Fan T E, Demiroglu I, Hussein H A, Liu T D and Johnston R L 2017 Phys. Chem. Chem. Phys. 19 27090
[11] Demiroglu I, Li Z Y, Piccolo L and Johnston R L 2017 Comput. Theor. Chem. 1107 142
[12] Ismail R 2012 Theoretical studies of free and supported nanoalloy clusters, Ph. D. Dissertation (The Universiry of Birmingham)
[13] Pacheco-Contreras R, Juárez-Sáchez J O, Dessens-Félix M, Aguilera-Granja F, Fortunelli A and Posada-Amarillas A 2018 Comput. Mater. Sci. 141 30
[14] Rapetti D and Ferrando R 2019 J. Alloys Compd. 779 582
[15] Michaelian K, Rendón N and Garzón I L 1999 Phys. Rev. B 60 2000
[16] Bailey M S, Wilson N T, Roberts C and Johnston R L 2003 Eur. Phys. J. D 25 41
[17] Roberts C, Johnston R L and T W N 2000 Theor. Chem. Acc. 104 123
[18] Doye J P K and Wales D J 1998 New J. Chem. 22 733
[19] Lathiotakis N N, Andriotis A N, Menon M and Connolly J 1996 J. Chem. Phys. 104 992
[20] Johnston R L, Paz-Borbón L O, Barcaro G and Fortunelli A 2008 J. Chem. Phys. 128 134517
[21] Cerbelaud M, Ferrando R, Barcaro G and Fortunelli A 2011 Phys. Chem. Chem. Phys. 13 10232
[22] Molayem M, Grigoryan V G and Springborg M 2011 J. Phys. Chem. C 115 22148
[23] Guerrero-Jordan J, Cabellos J L, Johnston R L and Posada-Amarillas A 2018 Eur. Phys. J. B 91 123
[24] Pittaway F, Paz-Borbón L O, Johnston R L, Arslan H, Ferrando R, Mottet C, Barcaro G and Fortunelli A 2009 J. Phys. Chem. C 113 9141
[25] Oderji H Y and Ding H 2011 Chem. Phys. 388 23
[26] Wu G H, Liu Q M and Wu X 2015 Chem. Phys. Lett. 620 92
[27] Wu G, Sun Y, Wu X, Chen R and Wang Y 2017 Chem. Phys. Lett. 686 103
[28] Die D, Zheng B X, Yue J Y, Guo J J and Du Q 2020 Physica E 117 113805
[29] Fu Y C, Die D, Chen L, Zhu B and Yin H L 2020 Mol. Phys. 118 1622051
[30] Cyrot-Lackmann F and Ducastelle F 1971 Phys. Rev. B 4 2406
[31] Rosato V, Guillope M and Legrand B 1989 Philos. Mag. A 59 321
[32] Cleri F and Rosato V 1993 Phys. Rev. B 48 22
[33] Garip A K 2019 Mol. Simul. 45 1004
[34] Wales D J and Doye J P K 1997 J. Phys. Chem. A 101 5111
[35] Wales D J and Scheraga A H 1999 Science 285 1368
[36] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[37] Giannozzi P, Baroni S, Bonini N, et al. 2009 J. Phys.: Condens. Matter 21 395502
[38] Giannozzi P, Andreussi O, Brumme T, et al. 2017 J. Phys.: Condens. Matter 29 465901
[39] Garip A K 2018 Int. J. Mod. Phys. C 29 1850084
[40] Du R B, Xu Y Q, Wu X and Liu T 2018 Struct. Chem. 30 637
[41] Ferrando R 2018 Front. Nanosci. 12 189
[42] Ferrando R 2015 J. Phys.: Condens. Matter 27 013003
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