Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9594859 | Surface Science | 2005 | 6 Pages |
Abstract
We study the formation energies and repulsive interactions of monatomic steps on the TiN(0Â 0Â 1) surface, using density functional total-energy calculations. The calculated formation energy of [1Â 0Â 0] oriented steps agree well with recently reported experimental values; these steps are shown to have a rumpled structure, with the Ti atoms undergoing larger displacements than the N atoms. For steps that are parallel to [1Â 1Â 0], our calculations predict a nitrogen (N) termination, as the corresponding formation energy is several hundred meV/Ã
smaller than that of Ti-terminated steps.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Cristian V. Ciobanu, Dhananjay T. Tambe, Vivek B. Shenoy,