Ab initio study to stabilities of the nanodiamond


I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Krzhizhanovsky str., 3, Kyiv, 03142, Ukraine
Electron Microscopy and Strength of Materials - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2014, #20


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