| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5391996 | Chemical Physics Letters | 2006 | 6 Pages |
Abstract
Structures of the local minima and TSs are optimized for the water-attached Si(1Â 0Â 0) surface from the reactant via the metastable state M to two oxidation products: top-layer insertion T and back bond-insertion B. The surfaces are expressed with the cluster model, and the B3LYP/6-31+Gâ method is used for calculation.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Hidekazu Watanabe, Shinkoh Nanbu, Zhi-Hong Wang, Mutsumi Aoyagi,