A COMPARATIVE STUDY OF THE RADIAL DISTRIBUTION OF HYDROGEN ON C20, C19Si, AND C19B CAGE FULLERENES: A MONTE CARLO SIMULATION
F.R. Nikmaram
Islamic Azad University, Tehran, Iran
Keywords: boron, silicon, C fullerene, H radial distribution, Monte Carlo
Abstract
The radial distribution of hydrogen on C20(cage) and C19Si(cage), and C19B(cage) fullerene structures is investigated at different temperatures (273, 293, 320, and 400 K) for the pressure range between 1 MPa and 30 MPa using the (N,V,T) Monte Carlo simulation. The gravimetric storage capacity and radial distribution function parameters show that, under the identical temperature and pressure conditions, the magnitude of the hydrogen radial distribution on the C19B surface is larger than that on C19Si and C20. The calculated maximum of the gravimetric storage capacity for C19B at 273 K and 30 MPa is 7.6 %.
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