▎ 摘　　要

We investigated the energetic stability, electronic, and magnetic properties of hydrogenated graphene nanoflakes (GNFs) by using density-functional theory (DFT). Hydrogenated GNFs were found to be the stable heterojunction structures. As the increase of H coverage, a transition of a small-gap semiconductor to wide-gap semiconductor occurs, accompanied with a nonmagnetic (with the coverage x = 0) -> inagnetic (with the coverage 0 < chi < 1) -> nonmagnetic (with the coverage chi = 1) transfer for hexagonal nanoflakes and magnetic (with the coverage 0 nonmagnetic (with the coverage chi = 1) transfer for triangular nanoflakes. The efficacious tune of band gaps and the magnetic moments on these nanoflakes by hydrogenation offers an effectual avenue for the applications of C-based nanomagnets. (C) 2013 Elsevier B.V. All rights reserved.