Repozytorium publikacji - Politechnika Gdańska

The problem of approximate lifetimes of individual X@C60 MBBs and tip-based nanofabricated quantum computing device systems is discussed under the conservative assumption of single-point failure. A single chemical transformation of the C60 cage into high-energy opened o-C60 isomer which forms the communication canal for the low energy transfer of an X atom from X@C60 MBB to the outside environment was studied. According to the PM7 method, the energy of o-C60 isomer is about 2.47 eV higher than that of C60 in the ground state. The estimated activation barrier between C60 and o-C60 isomer lies at 2.48 eV above the ground state of C60. A search for an individual activation barrier of the guest X atom was performed for the elements ranging between H and Bi, excluding Tc and lanthanides. Four X elements (Ru, Rh, Pd and Os) have been excluded from the available set of X@C60 MBBs because of their tendency to form stable insertion products with the wall of C60 cage.

Autorzy

• dr hab. inż. Aleksander Herman link otwiera się w nowej karcie