Abstract
The structural stability, electronic and magnetic properties of a new silicon carbide fullerene, of chemical composition C36Si24 (SiCF), rich in carbon atoms, were analyzed by means of density functional theory. Calculations were done using a exchange–correlation functional developed by Heyd-Scuseria-Ernzerhof, within the generalized gradient approximation (HSEh1PBE-GGA), and 6-31G(d) basis sets of Pople et al. The DFT simulation results reveal structural stability for the C36Si24 system, which, in a neutral charge state, behaves as semiconductor non-magnetic nanomaterial, since the HOMO-LUMO gap is 0.89eV. The SiCF system shows marked polarity (1.16D) and low chemical reactivity. Interestingly, the properties of the silicon carbide fullerene evolve in such way that a semiconducting non-magnetic to conducting magnetic transition is observed for the case where small quantities of nitrogen atoms act as substitutional impurities (C36-XSi24NX; X=1, 2, 5, and 10). This electronic behavior was reached for x=1 and 5 dopes, yielding magnetic moments of 1.0magneton bohr (μB). Additionally, low work function occurs on this CSiN fullerene, which is crucial for the design of electronic devices.
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