publication . Preprint . 2015

Atomistic simulations of the structures of Pd-Pt bimetallic nanoparticles and nanowires

Yun, Kayoung; Cha, Pil-Ryung; Lee, Jaegab; Kim, Jiyoung; Nam, Ho-Seok;
Open Access English
  • Published: 25 Feb 2015
Bimetallic nanoalloys such as nanoparticles and nanowires are attracting significant attention due to their vast potential applications such as in catalysis and nanoelectronics. Notably, Pd-Pt nanoparticles/nanowires are being widely recognized as catalysts and hydrogen sensors. Compared to unary systems, alloys present more structural complexity with various compositional configurations. Therefore, it is important to understand energetically preferred atomic structures of bimetallic nanoalloys. In this study, we performed a series of simulated annealing Monte Carlo simulations to predict the energetically stable atomic arrangement of Pd-Pt nanoparticles and nan...
free text keywords: Condensed Matter - Materials Science
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and the Priority Research Centers Program (2009- 0093814) through the National Research Foundation of ∗ Electronic address: 14 P. E. A. Turchi, V. Drchal, and J. Ku1 P. Moriarty, Reports on Progress in Physics 64, 297 (2001), drnovsky´, Phys. Rev. B 74, 064202 (2006), URL URL 2 B. Lim, M. Jiang, P. H. C. Camargo, E. C. 15 S. Curtarolo, D. Morgan, and G. Ceder, CalCho, J. Tao, X. Lu, Y. Zhu, and Y. Xia, Sci- phad 29, 163 (2005), ISSN 0364-5916, URL ence 324, pp. 1302 (2009), ISSN 00368075, URL 16 G. L. W. Hart, S. Curtarolo, T. B. Massalski, and 3 C. Koenigsmann, A. C. Santulli, K. Gong, O. Levy, Phys. Rev. X 3, 041035 (2013), URL M. B. Vukmirovic, W.-p. Zhou, E. Sutter, S. S.

Wong, and R. R. Adzic, Journal of the Ameri- 17 D. A. Kofke, Molecular Physics 78, 1331 (1993).

can Chemical Society 133, 9783 (2011), pMID: 18 H.-S. Nam, M. I. Mendelev, and D. J.

21644515,, URL Srolovitz, Phys. Rev. B 75, 014204 (2007), URL 4 Y. Wang and N. Toshima, The Journal of 19 S. K. R. S. Sankaranarayanan, V. R. Bhethanabotla, Physical Chemistry B 101, 5301 (1997), and B. Joseph, Phys. Rev. B 74, 155441 (2006), URL, URL [OpenAIRE] 20 S. K. R. S. Sankaranarayanan, V. R. Bhethanabotla, 5 H. Zhang, M. Jin, J. Wang, W. Li, P. H. C. Ca- and B. Joseph, Phys. Rev. B 76, 134117 (2007), URL margo, M. J. Kim, D. Yang, Z. Xie, and Y. Xia, Jour-

nal of the American Chemical Society 133, 6078 (2011), 21 D. Cheng and M. Hou, The European Physical pMID: 21438596,, Journal B 74, 379 (2010), ISSN 1434-6028, URL URL 6 W.-Q. Han, D. Su, M. Murphy, M. Ward, T.-K. Sham, 22 C. Massen, T. V. Mortimer-Jones, and R. L. Johnston, L. Wu, Y. Zhu, Y. Hu, and T. Aoki, Journal of Ma- J. Chem. Soc., Dalton Trans. pp. 4375-4388 (2002), URL terials Research 25, 711 (2010), ISSN 2044-5326, URL [OpenAIRE] L. D. Lloyd, R. L. Johnston, S. Salhi, and N. T. 7 B.-J. Hwang, L. S. Sarma, J.-M. Chen, C.-H. Wilson, J. Mater. Chem. 14, 1691 (2004), URL Chen, S.-C. Shih, G.-R. Wang, D.-G. Liu, J.-

F. Lee, and M.-T. Tang, Journal of the Ameri- 24 G. Rossi, R. Ferrando, A. Rapallo, A. Fortunelli, can Chemical Society 127, 11140 (2005), pMID: B. C. Curley, L. D. Lloyd, and R. L. Johnston, The 16076222,, URL Journal of Chemical Physics 122, 194309 (2005), URL 8 K. Yun, Y.-H. Cho, P.-R. Cha, J. Lee, H.-S. Nam, 25 D. Cheng, W. Wang, and S. Huang, The JourJ. S. Oh, J.-H. Choi, and S.-C. Lee, Acta Ma- nal of Physical Chemistry B 110, 16193 (2006), terialia 60, 4908 (2012), ISSN 1359-6454, URL pMID: 16913740,, 9 A. F. Voter, Los Alamos Unclassified Technical Report LA- 26 D. Cheng, W. Wang, S. Huang, and D. Cao, J. Phys.

UR-93-3901 (1993). Chem. C 112, 4855 (2008). 10 J. H. Rose, J. R. Smith, F. Guinea, and J. Ferrante, Phys. 27 H.-S. Nam, N. M. Hwang, B. D. Yu, and J.-K. Yoon, Phys.

Rev. B 29, 2963 (1984). Rev. Lett. 89, 275502 (2002). 11 J. Darby and K. Myles, Metall. Mater. Trans. B 3, 653 28 H.-S. Nam, N. M. Hwang, B. D. Yu, D.-Y. Kim, and J.-K.

(1972). Yoon, Phys. Rev. B 71, 233401 (2005). 12 S. Bharadwaj, A. Kerkar, S. Tripathi, and S. Dhar- 29 D. Frenkel and B. Smit, Understanding molecular simuwadkar, Journal of the Less Common Met- lation: from algorithms to applications (Academic Press, als 169, 167 (1991), ISSN 0022-5088, URL San Diego, 2002)., Phys. Rev. 77, 669 (1950). 13 Z. W. Lu, S.-H. Wei, and A. Zunger, 31 B. E. Warren, B. L. Averbach, and B. W. Roberts, Journal Phys. Rev. Lett. 66, 1753 (1991), URL of Applied Physics 22 (1951).

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