Electronic Transport Properties of Doped C28 Fullerene

Endohedral doping of small fullerenes like C28 affects their electronic structure and increases their stability. The transport properties of Li@C28 sandwiched between two gold surfaces have been calculated using first-principles density functional theory and nonequilibrium Green’s function formalism. The transmission curves, IV characteristics, and molecular projected self-consistent Hamiltonian eigenstates of both pristine and doped molecule are computed. The current across the junction is found to decrease upon Li encapsulation, which can be attributed to change in alignment of molecular energy levels with bias voltage.

Fe-DOPED Ga12N12 CLUSTERS: ELECTRONIC AND MAGNETIC PROPERTIES

In this paper, we have investigated the structural, electronic and magnetic properties of Ga 12 N 12 cluster doped with monodoped and bidoped Fe atoms within the density functional theory (DFT). Substitutional, exohedral and endohedral doping are considered. It is observed that both monodoped and bidoped clusters tend to be in exohedral doping. Mulliken population analysis is performed to obtain the charge transfer and magnetic moment. The magnetic moment is mainly derived from 3d orbitals of Fe atom for all isomers, while the magnetic properties would rely on the Fe – Fe distance.

Li+ and Li Interactions with Carbon Nanocage Structures

Molecular dynamics simulations have been carried out to explore the structural properties of Li and Li+ confined inside single-walled carbon nanotubes (SWCNTs) and fullerene molecules. C–Li, C–Li+, Li–Li and Li+–Li+ interactions have been represented by pair functions and parameterized for the corresponding interactions. C–C interactions have been modeled by Tersoff potential. Open-ended SWCNTs with various sizes and chirality, as well as fullerenes with various sizes have been considered in the simulations. C–Li interaction is stronger than that of C–Li+. Endohedral Li+ doping caused structural deformations in C60. It has been found that for both Li and Li+ cases endohedral doping is favorable with respect to exohedral doping. This result is valid for both fullerenes and nanotubes.