Theoretical investigation on the encapsulation of atomic hydrogen into heterofullerene nanocages

•Ab initio DFT method was used to study the systems under consideration.•C59X with X = B, Si, P, O, S was selected as potential candidate for H incorporation.•Full optimization, electronics structure calculations of all systems were performed.•The H@C59P seems to be a promising material for the solid state quantum computers.

We have investigated the structural and electronic configurations of the H@X-doped C60 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@C60 < H@C59B < H@C59S < H@C59P. In the considered complexes the binding energy is negative and the incorporated 1H 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.