Abstract
Classical molecular dynamics and Metropolis Monte Carlo simulations were carried out to investigate the thermal stability and melting behaviors of free-standing Pd-Pt bimetallic nanowires (NWs) with pentagonal multi-shell-type (PMS-type) structure in the whole composition range. Equilibrium configurations at 100 K are predicted in the semi-grand canonical ensemble. Pd-Pt PMS-type NWs are stable with a multishell structure of alternating Pd and Pt compositions and Pd segregating systematically to the surface. On thermal heating, an interesting composition-dependent structural transformation from the PMS-type to face-centred-cubic (FCC) by overcoming a high energy barrier is observed for Pd-Pt bimetallic NWs before the melting. Consequently, the system energy is decreased. The FCC structure is found more stable than PMS-type over the whole range of composition. The melting of Pd-Pt bimetallic NWs is also studied. It is found to start at the edges, then propagate over the whole surface, and next to the interior. It occurs in a composition-dependent range of temperature.
Similar content being viewed by others
References
Y. Wu, J. Xiang, C. Yang, W. Lu, C.M. Lieber, Nature 430, 61 (2004)
Y. Xia, P. Yang, Y. Sun, Y. Wu, B. Mayers, B. Gates, Y. Yin, F. Kim, H. Yan, Adv. Mater. 15, 353 (2003)
Q. Liu, J. Wang, Z. Yan, D. Xue, Phys. Rev. B 72, 144412 (2005)
J. Diao, K. Gall, M.L. Dunn, Nat. Mater. 2, 656 (2003)
F. Liu, J.Y. Lee, W.J. Zhou, Adv. Funct. Mater. 15, 1459 (2005)
J. Bettini, F. Sato, P.Z. Coura, S.O. Dantas, D.S. Galvao, D. Ugarte, Nat. Nano. 1, 182 (2006)
W.C. Choi, S.I. Woo, J. Power Sources 124, 420 (2003)
B. Pawelec, R. Mariscal, R.M. Navarro, S.V. Bokhorst, S. Rojas, J.L.G. Fierro, Appl. Catal. A: Gen. 225, 223 (2002)
M. Jacquin, D.J. Jones, J. Rozière, A.J. López, E. Rodríguez-Castellón, J.M.T. Menayo, M. Lenarda, L. Storaro, A. Vaccari, S. Albertazzi, J. Catal. 228, 447 (2004)
N. Toshima, T. Yonezawa, New J. Chem. 22, 1179 (1998)
F.R. De Boer, R. Boom, W.C.M. Mattens, A.R. Miedama, A.K. Niessen, Cohesion in Metals: Transition Metal Alloys (Elsevier, Amsterdam, 1988)
D.J. Watson, G.A. Attard, Surf. Sci. 515, 87 (2002)
J.L. Rousset, J.C. Bertolini, P. Miegge, Phys. Rev. B 53, 4947 (1996)
J.L. Rousset, L. Stievano, F.J.C.S. Aires, C. Geantet, A.J. Renouprez, M. Pellarin, J. Catal. 202, 163 (2001)
C. Massen, T.V. Mortimer-Jones, R.L. Johnston, J. Chem. Soc., Dalton Trans. 23, 4375 (2002)
L.D. Lloyd, R.L. Johnston, S. Salhi, N.T. Wilson, J. Mater. Chem. 14, 1691 (2004)
D. Cheng, S. Huang, W. Wang, Chem. Phys. 330, 423 (2006)
D. Cheng, W. Wang, S. Huang, J. Phys. Chem. B 110, 16193 (2006)
L.O. Paz-Borbon, R.L. Johnston, G. Barcaro, A. Fortunelli, J. Phys. Chem. C 111, 2936 (2007)
E.M. Ferna'ndez, L.C. Balba's, L.A. Pe'rez, K. Michaelian, I.L. Garzo'n, Int. J. Mod. Phys. B 19, 2339 (2005)
P.-B. Lauro Oliver, L.J. Roy, B. Giovanni, F. Alessandro, J. Chem. Phys. 128, 134517 (2008)
Y. Kondo, K. Takayanagi, Science 289, 606 (2000)
J.C. Gonzaez, V. Rodrigues, J. Bettini, L.G.C. Rego, A.R. Rocha, P.Z. Coura, S.O. Dantas, F. Sato, D.S. Galvao, D. Ugarte, Phys. Rev. Lett. 93, 126103 (2004)
B. Wang, S. Yin, G. Wang, A. Buldum, J. Zhao, Phys. Rev. Lett. 86, 2046 (2001)
B. Wang, J. Zhao, X. Chen, D. Shi, G. Wang, Nanotechnology 17, 3178 (2006)
X. Liu, J. Luo, J. Zhu, Nano Lett. 6, 408 (2006)
B. Wu, A. Heidelberg, J.J. Boland, J.E. Sader, Sun, Li, Nano Lett. 6, 468 (2006)
V.K. Sutrakar, D.R. Mahapatra, J. Phys.: Condens. Matter 20, 335206 (2008)
A. Cao, Y. Wei, Phys. Rev. B 74, 214108 (2006)
P. Sen, O. Gulseren, T. Yildirim, I.P. Batra, S. Ciraci, Phys. Rev. B 65, 235433 (2002)
I. Lisiecki, A. Filankembo, H. Sack-Kongehl, K. Weiss, M.P. Pileni, J. Urban, Phys. Rev. B 61, 4968 (2000)
J.W. Kang, H.J. Hwang, J. Phys.: Condens. Matt. 14, 2629 (2002)
S.K.R.S. Sankaranarayanan, V.R. Bhethanabotla, B. Joseph, Phys. Rev. B 74, 155441 (2006)
F. Delogu, E. Arca, G. Mulas, G. Manai, I. Shvets, Phys. Rev. B 78, 024103 (2008)
M. Hou, O. Melikhova, Acta Mater. 57, 453 (2009)
M. Hou, O. Melikhova, S. Pisov, Faraday Discuss. 138, 59 (2008)
B.L. Wang, X.S. Chen, G.B. Chen, G.H. Wang, J.J. Zhao, Solid State Commun. 129, 25 (2004)
J. Wang, X. Chen, G. Wang, B. Wang, W. Lu, J. Zhao, Phys. Rev. B 66, 085408 (2002)
G. Bilalbegovic, Phys. Rev. B 58, 15412 (1998)
L. Miao, V.R. Bhethanabotla, B. Joseph, Phys. Rev. B 72, 134109 (2005)
B. Wang, G. Wang, X. Chen, J. Zhao, Phys. Rev. B 67, 193403 (2003)
S.K.R.S. Sankaranarayanan, V.R. Bhethanabotla, B. Joseph, J. Phys. Chem. C 111, 2430 (2007)
R. Ferrando, J. Jellinek, R.L. Johnston, Chem. Rev. 108, 845 (2008)
E.C. Walter, B.J. Murray, F. Favier, R.M. Penner, Adv. Mater. 15, 396 (2003)
D. Cheng, W. Wang, S. Huang, J. Phys.: Condens. Matter 19, 356217 (2007)
D. Cheng, W. Wang, S. Huang, D. Cao, J. Phys. Chem. C 112, 4855 (2008)
F. Cleri, V. Rosato, Phys. Rev. B 48, 22 (1993)
A. Rapallo, G. Rossi, R. Ferrando, A. Fortunelli, B.C. Curley, L.D. Lloyd, G.M. Tarbuck, R.L. Johnson, J. Chem. Phys. 122, 194308 (2005)
R. Ferrando, A. Fortunelli, R.L. Johnston, Phys. Chem. Chem. Phys. 10, 640 (2008)
R. Ferrando, A. Fortunelli, G. Rossi, Phys. Rev. B 72, 085449 (2005)
Y. Kondo, K. Takayanagi, Science 289, 606 (2000)
S.M. Foiles, Phys. Rev. B 32, 7685 (1985)
M. Hou, V.S. Kharlamov, E.E. Zhurkin, Phys. Rev. B 66, 195408 (2002)
E.E. Zhurkin, M. Hou, J. Phys. Condens. Matt. 12, 6735 (2000)
D. Cheng, S. Huang, W. Wang, Eur. Phys. J. D 39, 41 (2006)
W. Smith, J. Mol. Graphics 5, 71 (1987)
W. Smith, T.R. Forester, J. Mol. Graphics 14, 136 (1996)
H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, A. DiNola, J.R. Haak, J. Chem. Phys. 81, 3684 (1984)
S.K.R.S. Sankaranarayanan, V.R. Bhethanabotla, B. Joseph, Phys. Rev. B 71, 195415 (2005)
C. Kittel, Introduction to Solid State Physics, 6th edn. (John Wiley, New York, 1986)
W.R. Tyson, W.A. Miller, Surf. Sci. 62, 267 (1977)
H. Cox, Surf. Sci. 397, 374 (1998)
F. Baletto, C. Mottet, R. Ferrando, Phys. Rev. Lett. 90, 135504 (2003)
G. Rossi, A. Rapallo, C. Mottet, A. Fortunelli, F. Baletto, R. Ferrando, Phys. Rev. Lett. 93, 105503 (2004)
F. Calvo, Faraday Discuss. 138, 75 (2008)
L.O. Paz-Borbón, A. Gupta, R.L. Johnston, J. Mater. Chem. 18, 4154 (2008)
J. Darby, K. Myles, Metall. Mater. Trans. B 3, 653 (1972)
C.L. Cleveland, W.D. Luedtke, U. Landman, Phys. Rev. Lett. 81, 2036 (1998)
D. Cheng, D. Cao, Chem. Phys. Lett. 461, 71 (2008)
G.E. Tommei, F. Baletto, R. Ferrando, R. Spadacini, A. Danani, Phys. Rev. B 69, 115426 (2004)
P.J. Steinhardt, D.R. Nelson, M. Ronchetti, Phys. Rev. B 28, 784 (1983)
C.L. Kuo, P. Clancy, J. Phys. Chem. B 109, 13743 (2005)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Cheng, D., Hou, M. Structures, thermal stability, and melting behaviors of free-standing pentagonal multi-shell Pd-Pt nanowires. Eur. Phys. J. B 74, 379–390 (2010). https://doi.org/10.1140/epjb/e2010-00086-5
Received:
Revised:
Published:
Issue Date:
DOI: https://doi.org/10.1140/epjb/e2010-00086-5