Mo(001) seventh-order reconstruction: Ground-state structure and reconstruction mechanism
- Physics Department, Haverford College, Haverford, Pennsylvania 19041 (United States)
- Sandia National Laboratories, Livermore, California 94550 (United States)
Using a tight-binding-based atomistic analysis of total energies including angular-dependent forces with a parametrization suitable for Mo, we have examined candidate structures for the Mo(001) surface reconstruction. We find that some structures of ([ital N] [radical]2 [times] [radical]2 )[ital R]45[degree] symmetry, [ital N] an odd integer, are favorable relative both to the unreconstructed surface and to the ([radical]2 [times] [radical]2 )[ital R]45[degree] structure like that found on the W(001). This is consistent with recent diffraction studies which have revealed a commensurate reconstruction of [ital c](7 [radical]2 [times] [radical]2 )[ital R]45[degree] symmetry, although there is a discrepancy in the value of [ital N].
- OSTI ID:
- 6080485
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 48:15; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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