کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1786477 | 1023416 | 2013 | 7 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Theoretical investigation on the encapsulation of atomic hydrogen into heterofullerene nanocages Theoretical investigation on the encapsulation of atomic hydrogen into heterofullerene nanocages](/preview/png/1786477.png)
• 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.
Journal: Current Applied Physics - Volume 13, Issue 7, September 2013, Pages 1525–1531