C60 -induced Devil's Staircase transformation on a Pb/Si(111) wetting layer

Wang, Lin -Lin; Johnson, Duane D.; Tringides, Michael C.

doi:10.1103/PhysRevB.92.245405

Title: $C_{60}$ -induced Devil's Staircase transformation on a Pb/Si(111) wetting layer

Journal Article · Thu Dec 03 00:00:00 EST 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.245405· OSTI ID:1234513

Wang, Lin -Lin ^[1]; Johnson, Duane D. ^[2]; Tringides, Michael C. ^[2]

Ames Lab., Ames, IA (United States)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

Density functional theory is used to study structural energetics of Pb vacancy cluster formation on C₆₀/Pb/Si(111) to explain the unusually fast and error-free transformations between the “Devil's Staircase” (DS) phases on the Pb/Si(111) wetting layer at low temperature (~110K). The formation energies of vacancy clusters are calculated in C₆₀/Pb/Si(111) as Pb atoms are progressively ejected from the initial dense Pb wetting layer. Vacancy clusters larger than five Pb atoms are found to be stable with seven being the most stable, while vacancy clusters smaller than five are highly unstable, which agrees well with the observed ejection rate of ~5 Pb atoms per C₆₀. Furthermore, the high energy cost (~0.8 eV) for the small vacancy clusters to form indicates convincingly that the unusually fast transformation observed experimentally between the DS phases, upon C₆₀ adsorption at low temperature, cannot be the result of single-atom random walk diffusion but of correlated multi-atom processes.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1234513

Alternate ID(s):: OSTI ID: 1227744

Report Number(s):: IS-J-8853; PRBMDO

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 92, Issue 24; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 2 works

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