A COMPARATIVE STUDY OF THE RADIAL DISTRIBUTION OF HYDROGEN ON C_(20), C_(19)Si, AND C_(19)B CAGE FULLERENES: A MONTE CARLO SIMULATION

摘要

The radial distribution of hydrogen on C_(20)(cage) and C_(19)Si_(cage) and С_(19)В_((Саgе)) 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 C_(19)B surface is larger than that on C_(19)Si and C_(20). The calculated maximum of the gravimetric storage capacity for C_(19)B at 273 К and 30 MPa is 7.6 %.