Molecular dynamics simulations of silver nanocluster supported on carbon nanotube.
We carried out molecular dynamics simulations to examine the thermal, structural and dynamics properties of single walled carbon nanotube-supported silver nanoclusters with N=38, 108 and 256 atoms. The nanoclusters were simulated in two stages: first heated in 100-1700 K temperature range with steps of 100 K, then cooled to 100 K with the same steps. The number of Ag atoms in nanocluster layer in contact with the nanotube surface, the height of nanocluster and diameter of the lowest layer (layer in contact with nanotube) were calculated as a function of time. Also, the hysteresis in potential curves, surface melting, irreversibility of structural change with temperature, broaden interface structure and surface wetting were identified by analyzing the obtained data from simulations.
Department of Chemistry, Hakim Sabzevari University, Sabzevar, Iran. Electronic address: akbarzadehhamed@yahoo.com.
Hamed
H
Akbarzadeh
Department of Chemistry, Hakim Sabzevari University, Sabzevar, Iran.
Hamzeh
H
Yaghoubi
Molecular dynamics simulation; Nanotube-supported; Silver nanoclusters; Surface melting