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Title: Relaxation of hcp(0001) surfaces: A chemical view

Abstract

First-principles calculations predict 7.8{percent} and 6.3{percent} contractions of the outermost layer spacings of Ti(0001) and Zr(0001). Charge smoothing, slight at close-packed metal surfaces, cannot explain such large relaxations. Bond-order bond-length correlation is a more promising concept. Bonds to undercoordinated Ti or Zr should be unusually short, given the small ratio, {approximately}0.7, of dimer bond length to nearest-neighbor distance for these elements. {copyright} {ital 1996 The American Physical Society.}

Authors:
 [1]
  1. Sandia National Laboratories, Albuquerque, New Mexico 87185-1413 (United States)
Publication Date:
Research Org.:
Sandia National Laboratory
OSTI Identifier:
286075
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter
Additional Journal Information:
Journal Volume: 53; Journal Issue: 20; Other Information: PBD: May 1996
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; TITANIUM; HCP LATTICES; SURFACE PROPERTIES; ZIRCONIUM; EPITAXY; LAYERS; BOND LENGTHS; DIMERS; STRESS RELAXATION

Citation Formats

Feibelman, P J. Relaxation of hcp(0001) surfaces: A chemical view. United States: N. p., 1996. Web. doi:10.1103/PhysRevB.53.13740.
Feibelman, P J. Relaxation of hcp(0001) surfaces: A chemical view. United States. doi:10.1103/PhysRevB.53.13740.
Feibelman, P J. Wed . "Relaxation of hcp(0001) surfaces: A chemical view". United States. doi:10.1103/PhysRevB.53.13740.
@article{osti_286075,
title = {Relaxation of hcp(0001) surfaces: A chemical view},
author = {Feibelman, P J},
abstractNote = {First-principles calculations predict 7.8{percent} and 6.3{percent} contractions of the outermost layer spacings of Ti(0001) and Zr(0001). Charge smoothing, slight at close-packed metal surfaces, cannot explain such large relaxations. Bond-order bond-length correlation is a more promising concept. Bonds to undercoordinated Ti or Zr should be unusually short, given the small ratio, {approximately}0.7, of dimer bond length to nearest-neighbor distance for these elements. {copyright} {ital 1996 The American Physical Society.}},
doi = {10.1103/PhysRevB.53.13740},
journal = {Physical Review, B: Condensed Matter},
number = 20,
volume = 53,
place = {United States},
year = {1996},
month = {5}
}