The binding energy, BE of the X@C60-X@C60 homodimer and the X@C60-Y@C60 heterodimer resulting from the bond formation between the occupied X@C60 MBB and the C60 molecule was studied by means of semiempirical PM7 calculations, where X and Y denote atoms from H to Bi, excluding Tc and lanthanides. All possible combinations of N = 68 guest atoms were considered, which resulted in K = 2346 of different calculated dimers of (X@C60-Y@C60) or (X@C60-X@C60)-type. The obtained results showed that all possible combinations of the guest elements are stable, with the average binding energy, BE equal to –3.8±1.8 eV. In the present paper we confirm our previous suggestion that the C60 and X@C60 host-guest molecules are almost ideal MBBs for the implementation of “Matter as Software” concept in quantum computing.
Authors
Additional information
- DOI
- Digital Object Identifier link open in new tab 10.1166/qm.2016.1358
- Category
- Publikacja w czasopiśmie
- Type
- publikacja w in. zagranicznym czasopiśmie naukowym (tylko język obcy)
- Language
- angielski
- Publication year
- 2016
