Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

Structural optimization of Fen-Ptm (5 n+m 24) alloy clusters based on an improved Basin-Hopping Monte Carlo algorithm

Liu Tun-Dong Li Ze-Peng Ji Qing-Shuang Shao Gui-Fang Fan Tian-E Wen Yu-Hua

Structural optimization of Fen-Ptm (5 n+m 24) alloy clusters based on an improved Basin-Hopping Monte Carlo algorithm

Liu Tun-Dong, Li Ze-Peng, Ji Qing-Shuang, Shao Gui-Fang, Fan Tian-E, Wen Yu-Hua
PDF
Get Citation
  • Alloy nanoclusters have received extensive attention because they can achieve bifunctional properties by making good use of the cooperative effect of two metals. In this paper, an improved Basin-Hopping Monte Carlo (BHMC) algorithm is proposed to investigate the structural stabilities of Fe-Pt alloy nanoclusters. Different cluster sizes and chemical compositions are considered. Moreover, a similarity function is introduced to analyze the structural similarity between the stable structures of alloy clusters and those of their monometallic clusters. Meanwhile, the atomic distributions of Fe-Pt alloy clusters are considered for their stable structures. The results indicate that for Fe-Pt alloy clusters with the size N 24, there is no significant structural evolution with the increase of cluster size. Fe atoms prefer to segregate at the peripheral positions of the clusters, while Pt atoms tend to occupy the interior. The same distribution result can be obtained for the structures of clusters with different compositions. With Fe composition increasing, this distribution trend is more pronounced for the Fe-Pt alloy clusters. In addition, by calculating the structural similarity function between alloy and monometallic clusters, we find that the stable structures of Fe-Pt alloy clusters gradually vary with composition ratio. Moreover, when the Fe atoms or Pt atoms are added into the Fe-Pt alloy system, they change the stable structures of Fe-Pt alloy clusters, resulting in a different structure from Fe and Pt monometallic ones. Also, the structural similarity is different when the Fe composition varies. Furthermore, the best stable structures of Fe-Pt clusters with different compositions and sizes are obtained by calculating the second-order finite difference in energy of Fe-Pt alloy clusters.
      Corresponding author: Shao Gui-Fang, gfshao@xmu.edu.cn
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11474234, 51271156, 61403318) and the Fundamental Research Fund for the Central Universities, China (Grant No. 20720160085).
    [1]

    Baletto F, Ferrando R 2005Rev.Mod.Phys. 77 371

    [2]

    Balamurugan B, Maruyama T 2005Appl.Phys.Lett. 87 143105

    [3]

    Koenigsmann C, Santulli A C, Gong K, Vukmirovic M B, Zhou W, Sutter E, Wong S S, Adzic R R 2011J.Am.Chem.Soc. 133 9783

    [4]

    Soares A V H, Perez G, Passos F B 2016Appl.Catal.B 185 77

    [5]

    Xiao S, Hu W, Luo W, Wu Y, Li X, Deng H 2006Eur.Phys.J. 54 479

    [6]

    Liu T D, Fan T E, Zheng J W, Shao G F, Sun Q, Wen Y H 2016J.Nanopart.Res. 77 2

    [7]

    Cheng D J, Huang S P, Wang W C 2006Chem.Phys. 330 423

    [8]

    Kim H G, Choi S K, Lee H M 2008J.Chem.Phys. 128 144702

    [9]

    Zhan L, Piwowar B, Liu W K, Hsu P J, Lai S K, Chen J Z 2004J.Chem.Phys. 120 5536

    [10]

    Wales D J, Doye J P K 1997J.Phys.Chem.A 101 5111

    [11]

    Cheng L, Feng Y, Yang J, Yang J 2009J.Chem.Phys. 130 214112

    [12]

    Rondina G G, Da Silva J L F 2013J.Chem.Inf.Model. 53 2282

    [13]

    Ruette F, Gonzlez C 2002Chem.Phys.Lett. 359 428

    [14]

    E X L, Duan H M 2010Acta Phys.Sin. 59 5672(in Chinese)[鄂箫亮, 段海明2010物理学报59 5672]

    [15]

    Liu L, E X L, Duan H M 2011J.At.Mol.Phys. 28 459(in Chinese)[刘莉, 鄂箫亮, 段海明2011原子与分子物理学报28 459]

    [16]

    Ren L, Cheng L, Feng Y, Wang X 2012J.Chem.Phys. 137 014309

    [17]

    Shao X, Cheng L, Cai W 2004J.Comput.Chem. 25 1693

    [18]

    Cleri F, Rosato V 1993Phys.Rev.B 48 22

    [19]

    Darby S, Mortimer-Jones T V, Johnston R L, Roberts C 2002J.Chem.Phys. 116 1536

    [20]

    Chen Z, Jiang X, Li J, Li S, Wang L 2013J.Comput.Chem. 34 1046

    [21]

    Varas A, Aguilera-Granja F, Rogan J, Kiwi M 2015J.Magn.Magn.Mater. 394 325

    [22]

    Huang R, Wen Y H, Shao G F, Sun S G 2016Phys.Chem.Chem.Phys. 18 1701

    [23]

    Chen Z, Jiang X, Li J, Li S 2013J.Phys.Chem. 138 214303

    [24]

    Rossi G, Ferrando R 2009J.Phys.Condens.Matter 21 084208

    [25]

    Hristova E, Dong Y, Grigoryan V G, Springborg M 2008J.Phys.Chem.A 112 7905

    [26]

    Hristova E, Grigoryan V G, Springborg M 2008J.Chem.Phys. 128 244513

  • [1]

    Baletto F, Ferrando R 2005Rev.Mod.Phys. 77 371

    [2]

    Balamurugan B, Maruyama T 2005Appl.Phys.Lett. 87 143105

    [3]

    Koenigsmann C, Santulli A C, Gong K, Vukmirovic M B, Zhou W, Sutter E, Wong S S, Adzic R R 2011J.Am.Chem.Soc. 133 9783

    [4]

    Soares A V H, Perez G, Passos F B 2016Appl.Catal.B 185 77

    [5]

    Xiao S, Hu W, Luo W, Wu Y, Li X, Deng H 2006Eur.Phys.J. 54 479

    [6]

    Liu T D, Fan T E, Zheng J W, Shao G F, Sun Q, Wen Y H 2016J.Nanopart.Res. 77 2

    [7]

    Cheng D J, Huang S P, Wang W C 2006Chem.Phys. 330 423

    [8]

    Kim H G, Choi S K, Lee H M 2008J.Chem.Phys. 128 144702

    [9]

    Zhan L, Piwowar B, Liu W K, Hsu P J, Lai S K, Chen J Z 2004J.Chem.Phys. 120 5536

    [10]

    Wales D J, Doye J P K 1997J.Phys.Chem.A 101 5111

    [11]

    Cheng L, Feng Y, Yang J, Yang J 2009J.Chem.Phys. 130 214112

    [12]

    Rondina G G, Da Silva J L F 2013J.Chem.Inf.Model. 53 2282

    [13]

    Ruette F, Gonzlez C 2002Chem.Phys.Lett. 359 428

    [14]

    E X L, Duan H M 2010Acta Phys.Sin. 59 5672(in Chinese)[鄂箫亮, 段海明2010物理学报59 5672]

    [15]

    Liu L, E X L, Duan H M 2011J.At.Mol.Phys. 28 459(in Chinese)[刘莉, 鄂箫亮, 段海明2011原子与分子物理学报28 459]

    [16]

    Ren L, Cheng L, Feng Y, Wang X 2012J.Chem.Phys. 137 014309

    [17]

    Shao X, Cheng L, Cai W 2004J.Comput.Chem. 25 1693

    [18]

    Cleri F, Rosato V 1993Phys.Rev.B 48 22

    [19]

    Darby S, Mortimer-Jones T V, Johnston R L, Roberts C 2002J.Chem.Phys. 116 1536

    [20]

    Chen Z, Jiang X, Li J, Li S, Wang L 2013J.Comput.Chem. 34 1046

    [21]

    Varas A, Aguilera-Granja F, Rogan J, Kiwi M 2015J.Magn.Magn.Mater. 394 325

    [22]

    Huang R, Wen Y H, Shao G F, Sun S G 2016Phys.Chem.Chem.Phys. 18 1701

    [23]

    Chen Z, Jiang X, Li J, Li S 2013J.Phys.Chem. 138 214303

    [24]

    Rossi G, Ferrando R 2009J.Phys.Condens.Matter 21 084208

    [25]

    Hristova E, Dong Y, Grigoryan V G, Springborg M 2008J.Phys.Chem.A 112 7905

    [26]

    Hristova E, Grigoryan V G, Springborg M 2008J.Chem.Phys. 128 244513

  • [1] Ren Xian-Li, Zhang Wei-Wei, Wu Xiao-Yong, Wu Lu, Wang Yue-Xia. Prediction of short range order in high-entropy alloys and its effect on the electronic, magnetic and mechanical properties. Acta Physica Sinica, 2020, 69(4): 046102. doi: 10.7498/aps.69.20191671
    [2] Measurement of Magnetically Insensitive State Coherent Time in Blue Dipole Trap. Acta Physica Sinica, 2020, (): . doi: 10.7498/aps.69.20192001
    [3] Yang Yong-Xia, Li Yu-Ye, Gu Hua-Guang. Synchronization transition from bursting to spiking and bifurcation mechanism of the pre-Bötzinger complex. Acta Physica Sinica, 2020, 69(4): 040501. doi: 10.7498/aps.69.20191509
    [4] Dong Zheng-Qiong, Zhao Hang, Zhu Jin-Long, Shi Ya-Ting. Influence of incident illumination on optical scattering measurement of typical photoresist nanostructure. Acta Physica Sinica, 2020, 69(3): 030601. doi: 10.7498/aps.69.20191525
    [5] Molecular dynamics study on structural characteristics of Lennard-Jones supercritical fluids. Acta Physica Sinica, 2020, (): . doi: 10.7498/aps.69.20191591
    [6] Zhao Jian-Ning, Liu Dong-Huan, Wei Dong, Shang Xin-Chun. Thermal rectification mechanism of one-dimensional composite structure with interface thermal contact resistance. Acta Physica Sinica, 2020, 69(5): 056501. doi: 10.7498/aps.69.20191409
    [7] Liu Xiang, Mi Wen-Bo. Structure, Magnetic and Transport Properties of Fe3O4 near Verwey Transition. Acta Physica Sinica, 2020, 69(4): 040505. doi: 10.7498/aps.69.20191763
    [8] Fang Wen-Yu, Zhang Peng-Cheng, Zhao Jun, Kang Wen-Bin. Electronic structure and photocatalytic properties of H, F modified two-dimensional GeTe. Acta Physica Sinica, 2020, 69(5): 056301. doi: 10.7498/aps.69.20191391
    [9] Bai Jia-Hao, Guo Jian-Gang. Theoretical studies on bidirectional interfacial shear stress transfer of graphene/flexible substrate composite structure. Acta Physica Sinica, 2020, 69(5): 056201. doi: 10.7498/aps.69.20191730
    [10] Effect of Swift Heavy Ions Irradiation on the Microstructure and Current-Carrying Capability in YBa2Cu3O7-δ High Temperature Superconductor Films. Acta Physica Sinica, 2020, (): . doi: 10.7498/aps.69.20191914
  • Citation:
Metrics
  • Abstract views:  358
  • PDF Downloads:  247
  • Cited By: 0
Publishing process
  • Received Date:  04 September 2016
  • Accepted Date:  08 December 2016
  • Published Online:  05 March 2017

Structural optimization of Fen-Ptm (5 n+m 24) alloy clusters based on an improved Basin-Hopping Monte Carlo algorithm

    Corresponding author: Shao Gui-Fang, gfshao@xmu.edu.cn
  • 1. Department of Automation, Xiamen University, Xiamen 361005, China;
  • 2. Department of Physics, Xiamen University, Xiamen 361005, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant Nos. 11474234, 51271156, 61403318) and the Fundamental Research Fund for the Central Universities, China (Grant No. 20720160085).

Abstract: Alloy nanoclusters have received extensive attention because they can achieve bifunctional properties by making good use of the cooperative effect of two metals. In this paper, an improved Basin-Hopping Monte Carlo (BHMC) algorithm is proposed to investigate the structural stabilities of Fe-Pt alloy nanoclusters. Different cluster sizes and chemical compositions are considered. Moreover, a similarity function is introduced to analyze the structural similarity between the stable structures of alloy clusters and those of their monometallic clusters. Meanwhile, the atomic distributions of Fe-Pt alloy clusters are considered for their stable structures. The results indicate that for Fe-Pt alloy clusters with the size N 24, there is no significant structural evolution with the increase of cluster size. Fe atoms prefer to segregate at the peripheral positions of the clusters, while Pt atoms tend to occupy the interior. The same distribution result can be obtained for the structures of clusters with different compositions. With Fe composition increasing, this distribution trend is more pronounced for the Fe-Pt alloy clusters. In addition, by calculating the structural similarity function between alloy and monometallic clusters, we find that the stable structures of Fe-Pt alloy clusters gradually vary with composition ratio. Moreover, when the Fe atoms or Pt atoms are added into the Fe-Pt alloy system, they change the stable structures of Fe-Pt alloy clusters, resulting in a different structure from Fe and Pt monometallic ones. Also, the structural similarity is different when the Fe composition varies. Furthermore, the best stable structures of Fe-Pt clusters with different compositions and sizes are obtained by calculating the second-order finite difference in energy of Fe-Pt alloy clusters.

Reference (26)

Catalog

    /

    返回文章
    返回