A DFT study of the electronic and magnetic properties of C36Si24 fullerenes

作者：Bernal Texca F G; Chigo Anota E^*; Tepech Carrillo L; Castro M^*

来源：Computational and Theoretical Chemistry, 2017, 1103: 1-10.

DOI：10.1016/j.comptc.2017.01.013

• C36Si24 fullerene
• Electronic properties
• Magnetic properties
• Work function
• DFT theory

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 0.89 eV. The SiCF system shows marked polarity (1.16 D) 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 1.0 magneton bohr (mu(B)). Additionally, low work function occurs on this CSiN fullerene, which is crucial for the design of electronic devices.

• 出版日期2017-3-1