Abstract
Atomistic computer simulations on the generation of nanotunnels on graphite and the subsequent immobilization of gold nanoparticles are presented in this work.
Highlights
Immobilization of nanostructures on selective surfaces is an important technical issue for several reasons 1
We present an investigation based on Molecular Dynamics (MD) where we simulate both the generation of nano-tunnels in graphite, and the immobilization of Au nanoparticles
We found that already at 300 K, the Au20 cluster loses its pyramidal shape, according to ab-initio MD it should melt at a temperature of around 800 K. 26 It is not surprising that Embedded Atom Model (EAM) can not describe the stability, angularity, and relativistic effects of Au20, since in such a small cluster these features are strongly influenced by quantum effects
Summary
Immobilization of nanostructures on selective surfaces is an important technical issue for several reasons 1. 6 Another possible way of immobilizing naked metal nanoparticles is to deposit them onto a porous polymer support or on polymer brushes In applications such as catalysis it is desirable to have the surface of the metal particles exposed to the reacting agents. The number of graphite layers penetrated by the Au cluster and the amount of damage, may depend in the kinetic energy, and on the shape and the relative orientation of the cluster with respect to the surface In their experiments, Palmer 7 used clusters of 20 atoms in size (Au20). Once the tunnels are created, larger Au nanoparticles, around 1 to 2 nm in size, are projected onto the graphite surface with a kinetic energy corresponding to a soft-landing regime (i.e. less than 1 eV/atom) The deposition at this softlanding regime, preserve the size and the general shape of the nanoparticles. The procedure of this parametrization as well as the settings of the MD simulations are described
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