We have investigated the structural and electronic configurations of the H@X-doped C-60 fullerene (X = B, Si, P, O, S) as the novel materials for quantum bit (qubit) application by using density functional theory with the generalized-gradient approximation. Our results show that incorporated hydrogen atom exhibits significantly different interaction strengths and the calculated binding energies follow the hierarchy H@C59O < H@C59Si < H@C-60 < H@C59B < H@C59S < H@C59P. In the considered complexes the binding energy is negative and the incorporated H-1 atom resides at the center of heterofullerene nanocages. The obtained results also reveal that for the H@C59P complex the binding energy is four times higher than that of the traditional H@C60 fullerene, thus the H@C59P seems to be a promising material for the solid state quantum computers. Furthermore, the electronic and magnetic structures of the considered complexes at their ground state are discussed within the context. (C) 2013 Elsevier B.V. All rights reserved.