Ab initio study to stabilities of the nanodiamond

Abstract

The structural, cohesive, and electronic properties of a carbon nanoparticles have been investigated within the framework of the electron density functional method (B3LYP) with a set of 6-31G(d) basis functions. These particles possess 120 atoms of carbon, diameter beside 1,2 nm and have a form: onion, spherical diamondlike nanocrystal and its analogue are saturated by hydrogen. The investigations showed that a spherical diamondlike nanocrystal is metastable to onion. The properties of the nanodiamond particle С₁₂₀Н₇₂ is most close to the bulk diamond. Full text download