Modeling of structure and porosity in amorphous silicon systems using Monte Carlo methods

Opletal, G.; Petersen, T. C.; Snook, I. K.; McCulloch, D. G.
June 2007
Journal of Chemical Physics;6/7/2007, Vol. 126 Issue 21, p214705
Academic Journal
Porous solids are very important from a scientific point of view as they provide a medium in which to study the behavior of confined fluids. Although some porous solids have a well defined pore geometry such as zeolites, many porous solids lack crystalline order and are usually described as amorphous. The description of the pore geometry in such structures is very difficult. The authors develop a modeling approach using a Monte Carlo algorithm to simulate porosity within amorphous systems based on constraints for the internal volume and surface area. To illustrate this approach, a model of microporous amorphous silicon is presented. Structural aspects of the porous model are then compared against hybrid reverse Monte Carlo simulations of nonporous amorphous silicon and published results from the literature. It is found that coordination defects are predominately located at the pore surface walls.


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