Comparative molecular dynamics simulation of synthesis of silver nanoparticles from the gas phase

Abstract

A comparative molecular dynamics simulation of the gas-phase synthesis of Ag nanoparticles is carried out employing two different types of many-particle potentials of the interatomic interaction: a potential corresponding to the embedded atom method and the tight-binding potential. The initial temperature was varied from 1000 to 3000 K, and then it gradually decreased to 77 K, which corresponded to the temperature of liquid nitrogen. The results obtained using alternative force fields are consistent with each other, but, at the same time, they significantly differ both in the dynamics of evolution of the system and in the obtained final configurations of nanoparticles. Increasing the cutoff radius of the tight binding potential significantly changes the rate of the nanoparticle formation. However, an increase in the cutoff radius when using the embedded atom method does not affect the evolution of the system. The configurations obtained as a result of simulation using the embedded atom method are characterized by a smaller size and a shape close to spherical, while when using the tight binding potential, larger nanocrystals with an elongated shape are formed.

Keywords

• silver nanoparticles
• gas-phase synthesis
• embedded atom method
• tight binding potential
• molecular dynamics