A theoretical evaluation of the effect of water on the electronic properties of low density amorphous carbon nanoparticles

Monte Carlo simulations combined with first-principles calculations were carried out to investigate the structure and electronic properties of amorphous carbon nanoparticles containing between 287 and 467 atoms, isolated and in an aqueous environment. Carbon interactions were described in terms of the semiemperical Tersoff potential and the interactions of the nanoparticles with water were described by an all-atom Lennard–Jones potential. The nanostructures were generated from low mass density amorphous carbon phases simulated under ambient conditions. Our study has indicated that the formation energy of these nanomaterials is slightly affected by the initial configuration of the amorphous phase. The large number of dangling bonds present in the nanostructures leads to huge magnetic moments, in a 31–42 μB range, calculated for the amorphous nanostructures containing distinct sp2/sp3 ratios. Also, these nanoparticles exhibit strong interaction energies with the aqueous environment, which are in agreement with the high reactivity expected for these amorphous systems. Most importantly, the calculated magnetism appears to be reduced between 1% and 14% in the presence of water, depending on both the nanoparticle density and surface.