Abstract

In this work we have performed calculations for the J coupling and chemical shifts of carbon-based nanostructures for NMR quantum computing. The systems postulated are finite carbon nanotubes and finite graphene nanoribbons enriched with 13C atoms and finished on the edges with hydrogen atoms. The nuclear spins of 13C and hydrogen are considered as qubits, in order to make calculations of quantum computing. We have determined the electronic properties of our proposed systems using first-principles calculations. From these results we have identified the most relevant NMR parameters that characterize the different systems, by using the theory of double perturbation to first order in the energy of the molecules studied. © 2009 Elsevier B.V. All rights reserved.