Abstract
We have calculated the electronic structure of several hollow-carbon-cage molecules—the ‘‘fullerenes’’—via an all-electron Gaussian-orbital-based local-density-functional approach. Starting with the one-electron wave functions and eigenvalues obtained from these calculations, we have further calculated spherically averaged cross sections for photoelectron emission, using a first-order time-dependent perturbation-theory approach. We present results for (the sixty-atom molecule with truncated-pentagonal-icosahedron structure), , and , and compare these theoretical predictions with recent experimental results for .
- Received 27 February 1991
DOI:https://doi.org/10.1103/PhysRevB.43.14281
©1991 American Physical Society