DFT study on electronic properties of single‐ and double‐shell icosahedral fullerenes

Abstract

Multi‐shell fullerenes are widely studied for their interesting properties although comparative studies on single‐ and multi‐shell structures remain scarce. In this work, important electronic features of single‐ and double‐shell icosahedral fullerenes as a function of their sizes were calculated in the framework of the density functional theory. Fully optimized structures were used to get the gap between the highest occupied molecular and the lowest unoccupied molecular orbital (H‐L gap), electronegativity, softness and density of the electronic states. This work shows that the H‐L gap of the single‐shell fullerenes decreases nonlinearly as the nanoparticles size increases, whereas for the double‐shell fullerenes an opposite trend is obtained. A decrease of the H‐L gap is found going from single‐ to double‐shell fullerenes with similar external sizes, up to a diameter of 3.13 nm. The electron density of states revealed that isolated peaks give way to more dense electronic states for nanoparticles with diameters above 2 nm.

Pullout Force and Inlet Oscillation in Telescopic Carbon Nanotubes: A Quantum Study

“…The calculations were performed for closed-shell configurations using Northwest Computational Chemistry Package and the Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional that is in the frame of general gradient approximation. PBE functional was used in previous work on carbon nano-onions with good results; likewise, this functional has been also used in DFT calculations concerning nanotubes and graphene with good reliability. − A linear combination of Gaussian-type orbitals was used in the calculations in addition to Coulomb and exchange-correlation potentials, numerically integrated on an adaptive grid with accuracy equal to 10 –5 . The threshold for the energy convergence in the self-consistent field (SCF) procedure and the root mean square of the electron density were set to 10 –5 (a.u.…”

Revisiting the generalized pseudospectral method: Energy degeneracies, radial expectation values, and Schwarz‐like inequalities of the shell‐confined atom

“…Theoretical investigations of the compression effect of an outer sphere on the electronic structure and dynamics of atomic systems have been extensively performed by many authors and have also been thoroughly reviewed, for example, [3–5]. The shell‐confined atoms, where the motion of electrons is restricted by two or more concentric, penetrable or impenetrable spheres, are of special interest in simulating atoms encapsulated by single or multiwalled fullerenes [8–12] and the core‐shell or multilayered structures in semiconductor quantum dots [13–16]. Here we are particularly interested in the shell‐confined one‐electron systems with two concentric impenetrable spheres.…”