Experimental characterization of hydrogen adsorption sites for H/W(111) using low energy ion scattering

Wong, Chun-Shang; Whaley, Josh A.; Bergstrom, Z. J.; Wirth, Brian D.; Kolasinski, Robert D.

doi:10.1103/PhysRevB.100.245405

Experimental characterization of hydrogen adsorption sites for H/W(111) using low energy ion scattering

Journal Article · Wed Dec 04 23:00:00 EST 2019 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.100.245405· OSTI ID:1581977

^[1]; Whaley, Josh A. ^[1]; ^[2]; Wirth, Brian D. ^[3]; Kolasinski, Robert D. ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Univ. of Tennessee, Knoxville, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Low energy ion scattering (LEIS) and direct recoil spectroscopy (DRS) are among the few experimental techniques that allow for the direct detection of hydrogen on a surface. Here, the interpretation of LEIS and DRS measurements, however, is often made difficult by complexities that can arise from complicated scattering processes. Previously, these complexities were successfully navigated to identify the exact binding configurations of hydrogen on a few surfaces using a simple channeling model for the projectile ion along the surface. For the W(111) surface structure, this simple channeling model breaks down due to the large lateral atomic spacing on the surface and small interlayer spacing. Instead, our observed hydrogen recoil signal can only be explained by considering not just channeling along the surface but also scattering from subsurface atoms. Using this more complete model, together with molecular dynamics (MD) simulations, we determine that hydrogen adsorbs to the bond-centered site for the W(111)+H(ads) system. Additional MD simulations were performed to further constrain the adsorption site to a height h = 1.0 ± 0.1 Å and a position d_BC = 1.6 ± 0.1 Å along the bond between neighbors in first and second layers. Our determination of the hydrogen adsorption site is consistent with density functional theory simulation results in the literature.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21); USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Scientific User Facilities Division

Grant/Contract Number:: AC04-94AL85000; NA0003525; SC0006661; AC02-05CH11231; AC05-00OR22725

OSTI ID:: 1581977

Report Number(s):: SAND--2019-14167J; 681648

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 24 Vol. 100; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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