Abstract
We have performed ab initio calculations to determine the bonding character of the Al-terminated Al(111)/α-Al 2O 3(0001) interface. By using an optimized model in which all atomic coordinates were relaxed to their minimum energy positions, we have determined that Al-O bonds constitute the primary interfacial bonding interaction. Our electron localization, Mayer bond order, and Mulliken population analyses reveal that these bonds are very similar to the cation-anion bonds found in the bulk oxide, and are therefore mainly ionic, with a smaller amount of covalent character. However, there is also evidence of metal-cation bonding across the interface, a result which could be significant to understanding bonding at interfaces with other corundum-like oxides.
Original language | English (US) |
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Title of host publication | Materials Research Society Symposium - Proceedings |
Editors | C Carter, X Pan, K Sickafus, H Tuller, T Wood |
Volume | 654 |
State | Published - 2001 |
Externally published | Yes |
Event | Structure Property Relationships of Oxide Surfaces and Interfaces - Boston, MA, United States Duration: Nov 27 2000 → Nov 29 2000 |
Other
Other | Structure Property Relationships of Oxide Surfaces and Interfaces |
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Country/Territory | United States |
City | Boston, MA |
Period | 11/27/00 → 11/29/00 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials