SPIN PROPERTIES OF NANODIAMONDS WITH A SINGLE NV~(-) CENTER BY AB INITIO MODELING

摘要

The results of systematic theoretical studies of atomic configurations, electronic and spinproperties of various diamond nanoclusters with a single [NV]~(-)-center obtained by ab initio DFT quantum-chemical method are presented. The hydrogen-passivated diamond nanoclusters C_(27)H_(36)[NV]~(-), C_(33)H_(36)[NV]~(-), C_(36)H_(42)[NV]~(-) were considered. In all the cases cluster structure was optimized by total energy minimization of the system. The simulated spin density is strictly localized at the three carbon atoms which are the nearest neighbors to the vacancy. The isotropic and anisotropic hyperfine splitting constants (HFSC) of ~(14)N and ~(13)C were calculated. The constants for the nearest to the vacancy carbon neighbors change from 110 to 170 MHz with an increase of the cluster size and consisted of about 10 MHz for other ~(13)C atoms.