Dipole polarizability of nanodiamonds and related structures

Abstract

In the present work, mean dipole polarizabilities of the nanodiamonds and the related nanostructures modified with nitrogen vacancy centers or surface functional groups F and OH have been studied by DFT methods. Linear correlation between the mean polarizability and the size of nanodiamonds has been justified. It opens opportunities for prediction of polarizabilities of larger nanodiamond particles without high-cost quantum-chemical calculations. Introducing nitrogen vacancy centers slightly increases the resulting mean polarizability due to the repulsive interactions of lone pairs of N atoms (in A, B, and N3 centers) or unpaired electron (C center). Mean polarizabilities of polyfluorinated and polyhydroxylated nanodiamonds have been calculated for model structures with isolated, focal, and compact arrangements of the F/OHs on the surface. The enhancement of polarizability over the expected additive value has been found for nanodiamonds with compact placement of F/OH and in the case of the polyhydroxylated nanodiamond with the isolated OH groups.