Abstract
We calculate the surface energy, surface stress, and lattice contraction of Al nanoparticles using ab initio density functional and empirical computational techniques. Ab initio calculations are carried out using the siesta pseudopotential method combined with the generalized gradient approximation. Empirical calculations are conducted using the embedded atom method. The ab initio density functional approach predicts the surface energies of Al nanoclusters to be in the range of 0.9-2.0 J/m2. These values are consistent with the surface energy of bulk aluminum and are close to the surface energies of silver nanoparticles calculated in our previous study. In contrast to our previous results for Ag nanoparticles, we found a significant discrepancy between the theoretical values of surface energy and stress for Al nanoclusters. This result could be explained by a greater degree of surface reconstruction in Al clusters than in Ag clusters.
| Original language | American English |
|---|---|
| Pages (from-to) | 2042-2046 |
| Number of pages | 5 |
| Journal | Surface Science |
| Volume | 603 |
| Issue number | 13 |
| DOIs | |
| State | Published - Jul 1 2009 |
| Externally published | Yes |
ASJC Scopus subject areas
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry
Keywords
- Ab initio quantum chemical methods and calculations
- Aluminum nanoparticles
- Density functional calculations
- Semi-empirical models and model calculations
- Surface energy
- Surface stress