Theoretically investigating the physical properties of fcc-C32 and mediating its electronic band structure

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