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Kaur, Milanpreet; Sawhney, Ravinder Singh; Engles, Derick
Applied physics. A, Materials science & processing, 04/2017, Letnik: 123, Številka: 4Journal Article
Density functional theory is used to investigate the electronic state of a carbon nano-onion conglobated by endohedral-ing the highly curved C 20 fullerene within its parent fullerene C 60 . The Non-Equilibrium Green’s Function is later employed to examine the quantum transport when the carbon nano-onion, C 20 @C 60 is stringed to the pair of gold electrodes of (001) plane. The computed results are evaluated and compared with C 20 and C 60 junctions. The calculated electronic parameters of these molecular junctions are utilized to extrapolate their two electrical parameters: current and conductance. The carbon nano-onion junction assembled from the C 20 and C 60 molecules displays the combined effect of their molecular junctions when organized separately. Also, the insertion of C 20 molecule in the hollow cavity of C 60 fullerene leads to the enhancement of its current and conductance in carbon nano-onion junction formed, when compared to the one constructed otherwise.
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