SIMULATION OF THE SPIN PROPERTIES OF THE ~(13)C ATOMS NEAREST TO THE SINGLE [NV]~- CENTER IN A NANODIAMOND BY THE DENSITY-FUNCTIONAL METHOD

摘要

A quantum-chemical simulation of the spin properties of diamond nanocrystals with [NV]~- centers passivated with hydrogen atoms has been carried out. The concrete atoms from the nearest and farthest surroundings of the [NV]~- center, which contribute to the formation of the spin density causing hyperfine splitting, were determined.