Simulation of tungsten tip-Al(100) surface electronic structure through LCAO-LSD calculations
✍ Scribed by L. Lamare; F. Michel-Calendini
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 210 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
LDA᎐LCAO molecular orbital calculations were carried out on various clusters modeling Ž . a tungsten tip and an Al 100 surface interaction. The surface is depicted by Al x Ž . Ž aggregates x varying from 5 to 66 while the tip is modeled by W clusters y s y . 1, 5, 10, 14 . Electronic structures were obtained for isolated aluminum and tungsten clusters and for interacting Al ᎏW ones. For the latter, the W᎐Al equilibrium distance
x y was determined from the total energy results. Total and local densities of states were analyzed vs. cluster sizes. The occupied bandwidth, the Fermi level, and LDOS structures become stable from x equal to 25. Electronic structures obtained through the cluster description are in rather good agreement with a slab calculation for the surface using the same theoretical approach and with other theoretical calculations. The general trends of AlᎏW interactions are discussed.