Abstract
The chemisorption of As and Sb on both the Si(100)(1×1) ideal surface and the (2×1)-reconstructed surface is studied using the first-principles DMol method and cluster models (with up to 63 atoms), and the result shows that single As and Sb atoms adsorbed on the Si(100) ideal surface are predicted to have different stable adsorption sites, which implies that As and Sb will display different behavior on the Si surface. In fact, experiments show similar results for As and Sb for the adsorption site on the Si surface. A consistent result within the theoretical model and with the experimental results is achieved by including the metal-metal interaction at the surface. The metal-metal interaction is strongest when atoms are adsorbed at the modified bridge sites and oriented perpendicular to the underlying Si dimer rows. This leads to the formation of dimers on both the (2×1) and (1×1) surfaces. The optimized chemisorption geometries are determined by including substrate relaxation. The calculated structural parameters are in very good agreement with experiment and a previous pseudopotential calculation.
| Original language | English |
|---|---|
| Pages (from-to) | 8068-8075 |
| Number of pages | 8 |
| Journal | Physical Review B |
| Volume | 48 |
| Issue number | 11 |
| DOIs | |
| Publication status | Published - 1993 |
Fingerprint
ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Importance of adsorbate-adsorbate interactions for As and Sb chemisorption on Si(100). / Tang, Shaoping; Freeman, Arthur J.
In: Physical Review B, Vol. 48, No. 11, 1993, p. 8068-8075.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Importance of adsorbate-adsorbate interactions for As and Sb chemisorption on Si(100)
AU - Tang, Shaoping
AU - Freeman, Arthur J
PY - 1993
Y1 - 1993
N2 - The chemisorption of As and Sb on both the Si(100)(1×1) ideal surface and the (2×1)-reconstructed surface is studied using the first-principles DMol method and cluster models (with up to 63 atoms), and the result shows that single As and Sb atoms adsorbed on the Si(100) ideal surface are predicted to have different stable adsorption sites, which implies that As and Sb will display different behavior on the Si surface. In fact, experiments show similar results for As and Sb for the adsorption site on the Si surface. A consistent result within the theoretical model and with the experimental results is achieved by including the metal-metal interaction at the surface. The metal-metal interaction is strongest when atoms are adsorbed at the modified bridge sites and oriented perpendicular to the underlying Si dimer rows. This leads to the formation of dimers on both the (2×1) and (1×1) surfaces. The optimized chemisorption geometries are determined by including substrate relaxation. The calculated structural parameters are in very good agreement with experiment and a previous pseudopotential calculation.
AB - The chemisorption of As and Sb on both the Si(100)(1×1) ideal surface and the (2×1)-reconstructed surface is studied using the first-principles DMol method and cluster models (with up to 63 atoms), and the result shows that single As and Sb atoms adsorbed on the Si(100) ideal surface are predicted to have different stable adsorption sites, which implies that As and Sb will display different behavior on the Si surface. In fact, experiments show similar results for As and Sb for the adsorption site on the Si surface. A consistent result within the theoretical model and with the experimental results is achieved by including the metal-metal interaction at the surface. The metal-metal interaction is strongest when atoms are adsorbed at the modified bridge sites and oriented perpendicular to the underlying Si dimer rows. This leads to the formation of dimers on both the (2×1) and (1×1) surfaces. The optimized chemisorption geometries are determined by including substrate relaxation. The calculated structural parameters are in very good agreement with experiment and a previous pseudopotential calculation.
UR - http://www.scopus.com/inward/record.url?scp=0001502227&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0001502227&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.48.8068
DO - 10.1103/PhysRevB.48.8068
M3 - Article
VL - 48
SP - 8068
EP - 8075
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 11
ER -