The structural properties of the W(001)p(1×1)-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 proposed electronic driving mechanism, which includes local bonding effects and depends on the character of the »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.
ASJC Scopus subject areas
- Physics and Astronomy(all)