Stiffening of double-shelled fullerene molecules under uniaxial strains

Abstract

Onion-like fullerenes (OLFs) have spherical and tunable shell structures that make them perfect solid lubricants, but their molecular mechanical properties are largely unknown as they are extremely difficult to measure. In this computational study, double-shelled OLFs C60@C180, C80@C180, C60@C240 and C80@C240 are subject to uniaxial elastic strains to obtain their mechanical response. Compressive and tensile elastic moduli are calculated using density functional theory with van der Waals correction. We found that the tensile elastic moduli of the single- and double-shelled fullerenes are always larger than the compressive ones by about 50% to 100%. Inserting C80 into C180 causes an increase in compressive elastic modulus from 96.8 GPa to 178.6 GPa, while inserting C60 into C240 cause much smaller increases. The key factor that determines the stiffening effects is the relative sizes of the inner and outer shells.