Internal pressure and surface tension of bare and hydrogen coated silicon nanoparticles

Abstract

We present a study of internal pressure and surface tension of bare and hydrogen coated silicon nanoparticles of 2-10 nm diameter as a function of temperature, using molecular dynamics simulations employing a reparametrized Kohen-Tully-Stillinger interatomic potential. The internal pressure was found to increase with decreasing particle size but the density was found to be independent of the particle size. We showed that for covalent bond structures, changes in surface curvature and the associated surface forces were not sufficient to significantly change bond lengths and angles. Thus, the surface tension was also found to be independent of the particle size. Surface tension was found to decrease with increasing particle temperature while the internal pressure did not vary with temperature. The presence of hydrogen on the surface of a particle significantly reduces surface tension (e.g., drops from 0.83 J/m(2) to 0.42 J/m(2) at 1500 K). The computed pressure of bare and coated particles was found to follow the classical Laplace-Young equation.