Capacitive nano-switches have been of great interest as replacements for conventional semiconductor switches. Accurate determination of the pull-in voltage is critical in the design process. In the present investigation, pull-in instability of nano-switches made of two parallel plates subjected to electrostatic force is studied. For this purpose, two parallel rectangular nanoplates with opposite charges are modeled based on molecular dynamics (MD) technique. Different initial gaps between nanoplates and its effect on pull-in phenomena are studied in addition to taking different values of geometrical and physical parameters into account to evaluate pull-in voltages. Here molecular dynamic simulations as an atomic interaction approach are employed for modeling of nano-switches in order to study pull-in instability considering atomic interaction and surface tension. Boundary conditions and also the van der Waals force are considered as important parameters to investigate their effects on pull-in voltage values.