H and W(001) surface reconstructions: Local bonding to surface states
Journal Article
·
· Phys. Rev. Lett.; (United States)
The structural properties of the W(001)p(1 x 1)-2H system are predicted by use of all-electron total-energy calculations. Both the vibrational frequency (133 meV) and the work-function change (0.95 eV) are in excellent agreement with experiment at the calculated equilibrium H-W interlayer spacing of 1.12 A. A proposed electronic driving mechanism, which includes local bonding effects and depends on the character of the Sigma-bar/sub 2/ surface-state wave functions, explains the various observed reconstructions of the clean W(001) and H/W(001) systems, including symmetries and coverage dependence.
- Research Organization:
- Department of Physics, Brookhaven National Laboratory, Upton, New York 11973
- DOE Contract Number:
- AC02-76CH00016
- OSTI ID:
- 5821867
- Journal Information:
- Phys. Rev. Lett.; (United States), Journal Name: Phys. Rev. Lett.; (United States) Vol. 56:21; ISSN PRLTA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
360104 -- Metals & Alloys-- Physical Properties
CHARGE DENSITY
CHEMICAL BONDS
CORRELATIONS
COVERINGS
CRYSTAL STRUCTURE
DATA
ELEMENTS
ENERGY LEVELS
ENERGY SYSTEMS
EXCITED STATES
FUNCTIONS
HYDROGEN
INFORMATION
METALS
NONMETALS
NUMERICAL DATA
SURFACE PROPERTIES
THEORETICAL DATA
TOTAL ENERGY SYSTEMS
TRANSITION ELEMENTS
TUNGSTEN
VIBRATIONAL STATES
WORK FUNCTIONS
360102* -- Metals & Alloys-- Structure & Phase Studies
360104 -- Metals & Alloys-- Physical Properties
CHARGE DENSITY
CHEMICAL BONDS
CORRELATIONS
COVERINGS
CRYSTAL STRUCTURE
DATA
ELEMENTS
ENERGY LEVELS
ENERGY SYSTEMS
EXCITED STATES
FUNCTIONS
HYDROGEN
INFORMATION
METALS
NONMETALS
NUMERICAL DATA
SURFACE PROPERTIES
THEORETICAL DATA
TOTAL ENERGY SYSTEMS
TRANSITION ELEMENTS
TUNGSTEN
VIBRATIONAL STATES
WORK FUNCTIONS