First-principles study of the H-induced reconstruction of W(110)

Citation:
Kwak, KW, Chou MY, Troullier N.  1996.  First-principles study of the H-induced reconstruction of W(110), May. Physical Review B. 53:13734-13739., Number 20

Abstract:

We studied the hydrogen-induced reconstruction of the W(110) surface using the pseudopotential plane wave approach. The calculations for a full monolayer of hydrogen coverage showed that the quasithreefold hollow site (distorted bridge) has the lowest energy, and that for this geometry a surface reconstruction, consisting of a small uniform shift of the W top layer in the [1(1) over bar0$] direction, is energetically favorable. We also studied the surface states for clean and H-covered W(110) and investigated the effect of the reconstruction on electronic structure.

Notes:

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