Interaction Of Water Molecules With SiC(001) Surfaces

Journal Article · Tue Aug 10 04:00:00 EDT 2004 · Published in: Journal of Physical Chemistry B, vol. 108, no. 42, September 29, 2004, pp. 16518-16524

DOI:https://doi.org/10.1021/jp0471599· OSTI ID:15014795

Cicero, G; Catellani, A; Galli, G

We have investigated the interaction of water molecules with the polar Si- and C- terminated surfaces of cubic Silicon Carbide by means of ab initio molecular dynamics simulations at finite temperature. Different water coverages were considered, from {1/4} to a complete monolayer. Irrespective of coverage, we find that water dissociates on the silicon terminated surfaces, leading to important changes in both its structural and electronic properties. On the contrary, the carbon terminated surface remains inert when exposed to water. We propose experiments to reveal the ionic and electronic structure of wet Si-terminated surfaces predicted by our calculations, which at full coverage are notably different from those of hydrated Si(001) substrates. Finally, we discuss the implications of our results for SiC surface functionalization.

• Research Organization: Lawrence Livermore National Laboratory (LLNL), Livermore, CA
• Sponsoring Organization: USDOE
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 15014795
• Report Number(s): UCRL-JRNL-206130
• Journal Information: Published in: Journal of Physical Chemistry B, vol. 108, no. 42, September 29, 2004, pp. 16518-16524, Journal Name: Published in: Journal of Physical Chemistry B, vol. 108, no. 42, September 29, 2004, pp. 16518-16524 Journal Issue: 42 Vol. 108
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CARBON
ELECTRONIC STRUCTURE
SILICON
SILICON CARBIDES
SUBSTRATES
WATER