Mechanical and electronic properties of ultrathin nanodiamonds under uniaxial compressions

Mechanical and electronic properties of ultrathin hydrogenated nanodiamonds (with diameters from 0.71 nm to 1.4 nm) under uniaxial compression have been investigated by means of density functional theory calculations. The computed Young's moduli of nanodiamonds are lower than the bulk value and increase with size, which can be fitted to an empirical function of diameter. Similar to the bulk diamond, the HOMO–LUMO gaps of nanodiamond reduces under uniaxial strain, implying tunable electronic properties via mechanical deformations.