Nano Express

Nanoscale Research Letters

, Volume 4, Issue 3, pp 269-273

Open Access This content is freely available online to anyone, anywhere at any time.

Structure of Unsupported Small Palladium Nanoparticles

  • Weihong QiAffiliated withSchool of Materials Science and Engineering, Central South UniversityKey Laboratory of Non-Ferrous Materials Science and Engineering, Ministry of Education Email author 
  • , Baiyun HuangAffiliated withState Key Laboratory of Powder Metallurgy, Central South University
  • , Mingpu WangAffiliated withSchool of Materials Science and Engineering, Central South UniversityKey Laboratory of Non-Ferrous Materials Science and Engineering, Ministry of Education

Abstract

A tight binding molecular dynamics calculation has been conducted to study the size and coordination dependence of bond length and bond energy of Pd atomic clusters of 1.2–5.4 nm in diameter. It has been found that the bond contraction associated with bond energy increases in the outermost layer about 0.24 nm in a radial way, yet in the core interior the bond length and the bond energy remain their corresponding bulk values. This surface bond contraction is independent of the particle size.

Keywords

Lattice parameters Atomic simulation Bond energy Nanoparticles