One-particle resonances in low-energy electron scattering from C60

Abstract

The quantum dynamics of low-energy electron scattering from C 60 molecules is carried out using the full anisotropic interaction between the molecule at its equilibrium geometry and the impinging electron. The interaction is constructed using a nonempirical model potential for the short-range dynamical correlation between the scattered electron and the bound electrons, while both the static interaction and the nonlocal exchange interaction are treated correctly. The fairly large size of the carbon cage, and the hollow structure which is created inside it, are unique features of the C 60 molecule that are shown here to play a very important role in forming a broad variety of metastable electron-attachment states without electronic excitation being involved. In spite of various aspects of the resonant process which are not considered in the present treatment, the calculations show very clearly the occurrence of several trapping processes for the scattered electrons which could be amenable to experimental observation.

H−Desorption from Uracil via Metastable Electron Capture

“…That state is then described within the Hartree-Fock, selfconsistent field (SCF) approximation by using a single determinant of the N occupied molecular orbitals. In our implementation of the scattering equations the occupied molecular orbitals (MOs) of the targets are expanded onto a set of symmetry-adapted angular functions [11][12][13] with their corresponding radial coefficients represented on a numerical grid.…”

“…That state is then described within the Hartree-Fock, selfconsistent field (SCF) approximation by using a single determinant of the N occupied molecular orbitals. In our implementation of the scattering equations the occupied molecular orbitals (MOs) of the targets are expanded onto a set of symmetry-adapted angular functions [11][12][13] with their corresponding radial coefficients represented on a numerical grid.where we refer to the th element of the pth irreducible representation (IR) of the point group of the molecule at the nuclear geometry R. The angular functions X p lh r are symmetry adapted angular functions given by proper combination of spherical harmonics Y lm r, the coefficients of which have been often discussed in the literature [10 -13]. We have treated correctly the target molecule symmetry (C s ) while increasing the symmetry of the scattered electron to D 2h .…”

“…is the local Fermi momentum and I p is the ionization potential of the molecular target [11][12][13][14].…”

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

“…The nonlocal exchange interaction can be treated in a variety of ways. The exact form can be obtained by an iterative scheme which we have already tested many times before for polyatomic targets 19,21,17,22,23 and have described in detail in the references above. We have also implemented an exact, separable exchange expansion for a polyatomic target 24 but will not be using it in the present system, where we have employed instead a simpler option.…”

Elastic scattering of intermediate-energy electrons fromC60molecules

“…Mid-to high-incident-energy elastic interactions with C 60 have received some attention within the Born approximation [16][17][18], in general applying a quite simple spherical potential model of the C 60 molecule. More rigorous theoretical studies of elastic scattering were undertaken by Gianturco, Lucchese, and Sanna [19][20][21] and Winstead and McKoy [22]. The latter employed the Schwinger multichannel (SMC) method within the static-exchange approximation at energies up to 50 eV and observed oscillatory effects in the DCSs which were attributed to interference effects arising from Bragg-type diffraction of the incident electrons by the molecular C 60 cage.…”