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Low-Energy Structures of Binary Pt–Sn Clusters from Global Search Using Genetic Algorithm and Density Functional Theory

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Abstract

The low-energy structures of PtnSnn (n = 1–10) and Pt3mSnm (m = 1–5) clusters have been determined using genetic algorithm incorporated with density functional theory. Platinum and tin atoms tend to mix with each other due to the energetically favorable Pt–Sn bonds. However, due to the larger atomic radius of Sn atoms, we find segregation of Sn atoms on the surface of PtnSnn clusters. This leaves one or two Pt atoms available for reaction and for larger clusters segregation of Sn could block the Pt sites. For Pt3mSnm clusters, Sn atoms are well separated in the cluster structures and prefer to form sharp vertices leaving triangular faces of three Pt atoms available for reactivity. The electronic properties such as highest occupied molecular orbital–lowest unoccupied molecular orbital gap, distribution of frontier orbitals, Mayer bond order, Mülliken atomic charge, and the density of states are discussed. Significant hybridization between the d orbitals of Pt and the p orbitals of Sn is revealed. These theoretical results provide the general trends for the structural and bonding characteristics of the Pt–Sn alloy clusters and help understand their catalytic behavior.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (No. 11134005, 11304030), the Fundamental Research Funds for the Central Universities of China (No. DUT14LK19).

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Authors and Affiliations

  1. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian, 116024, China

    Xiaoming Huang, Yan Su & Jijun Zhao

  2. College of Advanced Science and Technology, Dalian University of Technology, Dalian, 116024, China

    Xiaoming Huang, Yan Su & Jijun Zhao

  3. Department of Mathematics and Physics, Hohai University, Changzhou, 213022, China

    Linwei Sai

  4. Dr. Vijay Kumar Foundation, 1969 Sector 4, Gurgaon, 122001, Haryana, India

    Vijay Kumar

  5. School of Natural Sciences, Center for Informatics, Shiv Nadar University, Chithera, Gautam Budh Nagar, 203 207, U. P., India

    Vijay Kumar

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  1. Xiaoming Huang
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  2. Yan Su
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  3. Linwei Sai
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  4. Jijun Zhao
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Correspondence to Jijun Zhao or Vijay Kumar.

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Huang, X., Su, Y., Sai, L. et al. Low-Energy Structures of Binary Pt–Sn Clusters from Global Search Using Genetic Algorithm and Density Functional Theory. J Clust Sci 26, 389–409 (2015). https://doi.org/10.1007/s10876-014-0829-7

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  • DOI: https://doi.org/10.1007/s10876-014-0829-7

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