Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C₅₉X (X = B, N, Al, Si, P, Ga, Ge, and As)

Abstract

The heterofullerenes C59X (X = B, N, Al, Si, P, Ga, Ge, and As) were investigated by quantum chemistry calculations based on density functional theory. These hybrid cages can be seen as doping the buckminsterfullerene by heteroatom substitution. The geometrical structures, relative stabilities, electronic properties, vibrational frequencies, dielectric constants, and aromaticities of the doped cages were studied systemically and compared with those of the pristine C60cage. It is found that the doped cages with different heteroatoms exhibit various electronic, vibrational, and aromatic properties. These results imply the possibility to modulate the physical properties of these fullerene-based materials by tuning substitution elements.

Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms

“…Numerous studies have shown that fullerenes are considered as promising candidates for design of low k dielectrics [54][55][56][57]. On the other hand the studies of dielectric properties of carbon nanotubes indicated the potential of these structures to be the basis for high k dielectrics.…”

“…This is due to the fact that optical excitations give rise to excitons rather than free electrons. These excitons, localized to the molecule, are Frenkel excitons and an extra amount of energy, exciton binding energy (E b ), is needed to produce free charge carriers [49,57,60,61].…”

Silicon doping on nanotubular fullerene D5h–C90 from first principles

“…It is noticed that the extroversion of silicon in the doped tubular-like C 90 could also be observed in the CNTs and C 60 doped by silicon [15,31,32]. This fact is possibly resulted mainly from two reasons.…”

“…Hence, the electronic properties of the Si-doped structures would likely to be similar to that of pristine CNTs from viewpoint of total occupancy of the energy levels. Several literatures have paid attentions to the hybrid carbon cages and tubes containing silicon impurities from quantum chemical approach, [15,[28][29][30][31][32][33][34]. However, most investigations focus on Si-doped common SWCNTs and carbon cages such as C 60 and C 70 .…”

The influence of aza-substitution on the aromaticity of sumanene

“…Concerning the properties of doped fullerenes, their electronic behavior was reported in [5]; then properties of C 59 X-type fullerenes (where X = B, N, Al, Si, P, Ga, Ge and As) [6], applications of N-doped carbon nanotubes [7], electron delocalization and dimerization in solid C 59 N doped C 60 fullerene [8], structure and electronic properties of heterofullerene C 30 B 15 N 15 [9], stability of boron nitride fullerenes [10], also small fullerenes doped with boron and nitrogen [11] have been reported. Possible isomers of heterofullerenes of the type X n C 20-n (X = B, N, P and n = 2, 4, 5, 6, 10) were also studied [12].…”