Research Paper

Journal of Nanoparticle Research

, Volume 11, Issue 3, pp 575-580

Molecular dynamic simulation of the size- and shape-dependent lattice parameter of small Platinum nanoparticles

  • W. H. QiAffiliated withSchool of Materials Science and Engineering, Central South UniversityEducation Ministry Non-ferrous Materials Science and Engineering Priority Laboratory Email author 
  • , B. Y. HuangAffiliated withState Key Laboratory of Powder Metallurgy, Central South University
  • , M. P. WangAffiliated withSchool of Materials Science and Engineering, Central South UniversityEducation Ministry Non-ferrous Materials Science and Engineering Priority Laboratory
  • , Z. M. YinAffiliated withSchool of Materials Science and Engineering, Central South UniversityEducation Ministry Non-ferrous Materials Science and Engineering Priority Laboratory
  • , J. LiAffiliated withSchool of Metallurgical Science and Engineering, Central South University

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Abstract

The molecular dynamics simulation method has been used to study the size- and shape-dependent lattice parameter of unsupported small Pt nanoparticles, where the shapes concerned are sphere, cube, and cuboctahedron. It is shown that the lattice parameters decrease with decreasing the particle size in specific shape. The lattice variations of cubic shapes are higher than those of cuboctahedral shapes, and those of cuboctahedral shapes are higher than spherical ones. Furthermore, the shape effect on lattice parameter increases with decreasing the particle size. By linear fitting the simulated results, it is found that the particle shape can contribute to 7% of the total lattice parameter variation for cubic shape and to 5% for cuboctahedral shape. The present simulation results are qualitatively consistent with experimental values and the predictions by Continuous-Medium (CM) model.

Keywords

Nanoparticles Lattice parameter Atomic simulation Numerical method