Signature of surface states on NMR chemical shifts: A theoretical prediction

Abstract

We show with an ab initio calculation that electronic surface states have a strong effect on NMR chemical-shift spectra. For the hydrogen-chemisorbed diamond (111) surface, we find that the atomic layers close to the surface experience a variation of the chemical shift, which is proportional to the density of empty surface states. This effect could be used as a direct probe of the surface-state density profile, by measuring experimentally the NMR chemical shift resolved for each atomic layer.