Theoretical study of the stability of multiply charged C70 fullerenes

Abstract

We have calculated the electronic energies and optimum geometries of C(70) (q+) and C(68) (q+) fullerenes (q=0-14) by means of density functional theory. The ionization energies for C(70) and C(68) fullerenes increase more or less linearly as functions of charge, consistent with the previously reported behavior for C(60) and C(58) [S. Diaz-Tendero et al., J. Chem. Phys. 123, 184306 (2005)]. The dissociation energies corresponding to the C(70) (q+)-->C(68) (q+)+C(2), C(70) (q+)-->C(68) ((q-1)+)+C(2) (+), C(70) (q+)-->C(68) ((q-2)+)+C(+)+C(+), C(70) (q+)-->C(68) ((q-3)+)+C(2+)+C(+), and C(70) (q+)-->C(68) ((q-4)+)+C(2+)+C(2+) decay channels show that C(70) (q+) (like C(60) (q+)) is thermodynamically unstable for q>or=6. However, the slope of the dissociation energy as a function of charge for a given decay channel is different from that of C(60) (q+) fullerenes. On the basis of these results, we predict q=17 to be the highest charge state for which a fission barrier exists for C(70) (q+).

Monometallic cyanide cluster fullerene YCN@C78: A theoretical prediction

“…The B3LYP functional was chosen as it has been demonstrated to give accurate results for calculating energy differences of C 60 q− and C 70 q− (q = 0–2) isomers. Vibrational analysis confirms that all the reported structures in this work correspond to an energy minimum on the potential energy surface. The 13 C chemical shifts of YCN@C 78 were computed using gauge‐independent atomic orbital (GIAO) method and the optimized geometries at the same theory level.…”

Density functional theory study of multiply ionized weakly bound fullerene dimers

“…29 The hybrid BLYP and B3LYP functionals, which combine, respectively, Becke and Becke's three parameter nonlocal hybrid exchange potential 30 with the nonlocal correlation functional of Lee, Yang, and Parr 31 ͑B3LYP͒ were used. The B3LYP functional in combination with the 6-31G ‫ء‬ basis set gives an excellent description of the electronic properties of carbon clusters 32 and multiply charged isolated fullerenes, [33][34][35] and thus motivates the use of the same level of theory in this work. In the calculation of the interaction energies for neutral and charged dimers the contribution of the basis set superposition error ͑BSSE͒ has been taken into account using the counterpoise method of Boys and Bernardi.…”

Theoretical study of the stability of small triply charged carbon clusters Cn3+ (n=3–12)

“…In a previous work [35], we selected this functional for the description of doubly charged small carbon clusters showing that the results obtained are in good agreement with CC results. In addition, this functional has been previously used with success in the description of dissociation energies and fission barriers of (highly) charged fullerenes [61][62][63][64][65]. We thus consider that B3LYP is a reasonable choice; we have used it in combination with the 6-311+G(3df) basis set, which is a triple split valence basis, supplemented with a diffuse function (+), and three d-type and one f-type polarization functions.…”