LAUSR

Abstract In the case of compensating carbon atoms, C32 fullerene molecules could be used to prepare all sp3-hybridized fcc-C32. In this study, we paid attention on the investigation of its unknown physical properties, including Gruneisen parameter, thermal expansion coefficient, ideal tension strength, anisotropic moduli, lattice thermal conductivity and phonon lifetimes. Our study shows that the fcc-C32 has a quite low thermal expansion coefficient (3.5 × 10−6/K) and extremely high lattice thermal conductivity (642 W/m ⋅ K) at room temperature. Although the fcc-C32 is a lightweight carbon allotrope, it exhibits high Vicker's hardness and superior tensile strength. Its infrared (IR) and Raman spectroscopies are also determined, which can be used as fingerprints to identify fcc-C32 from other carbon polymorphs. In addition, HSE06 hybrid functional calculation shows that the fcc-C32 is a semiconductor with an indirect bandgap of 3.30 eV. Its bandgap could be mediated by means of replacing the compensating carbon atoms with the isoelectronic B–N pairs.