Adsorption of para-Hydrogen on Fullerenes

TL;DR

This study uses Quantum Monte Carlo simulations to investigate how para-Hydrogen molecules adsorb onto small fullerenes, revealing phase transitions and structural properties of the adsorbed layers.

Contribution

It provides the first detailed theoretical analysis of para-Hydrogen adsorption on fullerenes, including energetics, density profiles, and phase behavior.

Findings

Adsorbed monolayer is commensurate with fullerene surface.

Discontinuous transition to incommensurate, compressible layer occurs with increased chemical potential.

Quantum exchanges of Hydrogen molecules are absent in these systems.

Abstract

Adsorption of para-Hydrogen on the outer surface of a single fullerene is studied theoretically, by means of ground state Quantum Monte Carlo simulations. We compute energetics and radial density profiles of para-Hydrogen for various coverages on a variety of small fullerenes. The equilibrium adsorbed monolayer is commensurate with the surface of the fullerene; as the chemical potential is increased, a discontinuous change is generally observed, to an incommensurate, compressible layer. Quantum exchanges of Hydrogen molecules are absent in these systems.