Abstract
We have performed local-orbitals-based first-principles molecular-dynamical relaxations for seven different configurations of a dimer. Of these seven, we find the dimer with adjacent ’s having parallel double bonds to be the only configuration having an energy lower than the energy of two isolated ’s. We have computed the infrared frequencies and a Raman spectrum for this lowest-energy configuration, and we find these to be in agreement with the corresponding measured spectra of polymerized . The computed electronic eigenvalues and a simulation of the energy barrier to dimer separation are also compared with experiment. In addition, we have simulated an infinite linear chain of polymerized ’s, and we report the energy, the computed vibrational frequencies and Raman spectrum, and the electronic band structure.
- Received 24 June 1994
DOI:https://doi.org/10.1103/PhysRevB.50.17471
©1994 American Physical Society