Trapped metastable anions in low-energy electron scattering from C20 clusters

Abstract

Use of complex configuration interaction calculations and the stationary principle for the description of metastable electronic states of HCl − J. Chem. Phys. 133, 044305 (2010); 10.1063/1.3467885 Low-energy electron scattering by cubane: Resonant states and Ramsauer-Townsend features from quantum calculations in the gas phase One-electron resonances and computed cross sections in electron scattering from the benzene moleculeCalculations are reported on scattering resonances in low-energy electron collisions with the fullerene carbon cluster C 20 . The quantum treatment of the scattering process is carried out using a single-center expansion of the total ͑bound ϩ scattering electronic͒ wave function and with the electron-molecule interaction represented by a set of adiabatic multipolar effective potential curves. All resonant wave functions with scattering energies less than 20 eV are analyzed. In some of the resonant states the scattered electron density is seen to remain partly trapped inside carbon cage, although in all cases the resonant, continuum orbital density in the anionic state is primarily distributed near the surface of the cluster cage.

Electronic and magnetic properties of small fullerene carbon nanobuds: A DFT study

“…Similarly, fullerenes have also been synthesized from small diameter C20 to giant C266 [15][16][17][18][19][20]. The fullerenes smaller than C60 have been reported in the gas phase experiments due to their higher chemical reactivity [21][22][23][24][25][26][27][28][29][30][31][32][33]. C36 has been predicted as one of the magic number small fullerene detected by mass spectroscopy.…”

Substitution Patterns in Mono-BN-Fullerenes: Cn (n = 20, 24, 28, 32, 36, and 40)

“…1,16 Theoretical attempts to characterize C 20 clusters have been reported by several groups. 4,5,17,18 Similar structural alternatives arise for C 24 , and the latest calculations indicate that D 6 symmetry is the most stable for C 24 . [19][20][21][22] C 28 was originally reported by Kroto in 1987 14 and the tetrahedral symmetry of C 28 was shown to be the most stable at the SCF level.…”

“…The synthesis of low-mass fullerenes C n ( n < 60) on a macroscopic scale is an active field of current investigation . A number of smaller fullerenes C n ( n < 60) have been detected by mass spectroscopic methods in the gas phase and numerous theoretical calculations have been performed to characterize them. − Kroto suggested that fullerenes C n with magic numbers n = 24, 28, 32, 36, 50, 60, and 70 should have enhanced stability relative to those with similar numbers of atoms …”

“…The stable isomers of C 20 clusters consist of bowl, ring, and fullerene (cage) structures, wherein fullerene ( I h ) is the most stable . Experimentally, each of these isomers can be produced under suitable reaction conditions. , Theoretical attempts to characterize C 20 clusters have been reported by several groups. ,,, …”

Saturated Ionization of Fullerenes in Intense Laser Fields

“…The geometrical structures of the fullerenes are obtained using the density-functional tightbinding method [27], which allows for efficient quantum simulations of molecular systems containing several hundreds or thousands of atoms; the ionization potentials are taken from Refs. [28,29]. Indeed, as compared in Fig.…”