Abstract
The bond charge model (BCM), originally designed by Weber for the dynamics of tetrahedrally coordinated semiconductors, is shown to be applicable, with minor adjustments, to configurations. Calculations for the bulk and surface dynamics of graphite, based on a comparatively small number of adjustable parameters (five or six), are shown to be in excellent agreement with recent inelastic helium atom scattering data and high-resolution electron-energy-loss spectroscopy. The parameter transferability to other forms of -bonded carbons is discussed with the indication that BCM is easily applicable to large structures (e.g., giant fullerenes) presently inaccessible to ab initio methods, with a comparatively modest computational effort.
- Received 21 December 1992
DOI:https://doi.org/10.1103/PhysRevB.47.16471
©1993 American Physical Society