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.
Highlights
It is reported that the lattice parameter (LP) of nanoparticles depends on particle size [1,2,3,4,5,6,7,8,9,10,11,12], and several theoretical models have been established to find the relation between LP and the particle size [13,14,15,16]
The LP is the mean value of LP for every particle, while the experimental values given by Lamber et al are the mean values
The tight binding molecular dynamics simulation method has been used to study the structure of small Pd particles
Summary
It is reported that the lattice parameter (LP) of nanoparticles depends on particle size [1,2,3,4,5,6,7,8,9,10,11,12], and several theoretical models have been established to find the relation between LP and the particle size [13,14,15,16]. Keywords Lattice parameters Á Atomic simulation Á Bond energy Á Nanoparticles In the experiments, the simulation or the theory, only the mean values of LP are obtained, and we do not know the different lattice variation between the surface and the interior core.
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