Molecular adsorption on silicon (001): A systematic evaluation of size effects in slab and cluster models
First-principles calculations are in wide use today to describe chemical processes occurring on the silicon (001) surface. The number of atoms that can be explicitly treated is limited and hence size-constraints are invariably required; this applies to both cluster and periodic slab approaches. Usin...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2013-04-01
|
| Series: | AIP Advances |
| Online Access: | http://link.aip.org/link/doi/10.1063/1.4802837 |