The energetics of transitions between icosahedral and bulk-like structures is studied theoretically via the Car-Parrinello (CP) method. Total energy calculations show that the energy differences between icosahedral and cuboctahedral structures for 13-, 19-, and 55-atom clusters are surprisingly small, indicating that the transition between icosahedral and bulk structures may occur very early in Al clusters. Bulk embedded atom potentials are found useful for estimates of atomic relaxations for a given structure, but they do not reproduce well the energy differences between different structures. Ionization potentials and electron affinities were calculated within the CP formalism and found to differ by 0.4-1.0 eV from the experimental results.
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry