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

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

Journal Article · Wed Dec 02 23:00:00 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.

View Accepted Manuscript (DOE)

Research Organization:: Ames Lab. (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

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

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (49)

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
The dense α-√3×√3Pb/Si(111) phase: A comprehensive STM and SPA-LEED study of ordering, phase transitions and interactions Stepanovsky, S.; Yakes, M.; Yeh, V. Surface Science, Vol. 600, Issue 7 https://doi.org/10.1016/j.susc.2005.12.041	journal	April 2006
Self-assembled domain patterns Plass, Richard; Last, Julie A.; Bartelt, N. C. Nature, Vol. 412, Issue 6850 https://doi.org/10.1038/35091143	journal	August 2001
X-ray-diffraction characterization of Pt(111) surface nanopatterning induced by C60 adsorption Felici, Roberto; Pedio, Maddalena; Borgatti, Francesco Nature Materials, Vol. 4, Issue 9 https://doi.org/10.1038/nmat1456	journal	August 2005
Structural transformations in Pb/Si(111) phases induced by C ₆₀ adsorption Matetskiy, A. V.; Bondarenko, L. V.; Gruznev, D. V. Journal of Physics: Condensed Matter, Vol. 25, Issue 39 https://doi.org/10.1088/0953-8984/25/39/395006	journal	September 2013
Spatially resolved conductance of oriented C ₆₀ Schull, G.; Néel, N.; Becker, M. New Journal of Physics, Vol. 10, Issue 6 https://doi.org/10.1088/1367-2630/10/6/065012	journal	June 2008
Analysis of pattern formation in systems with competing range interactions Zhao, H. J.; Misko, V. R.; Peeters, F. M. New Journal of Physics, Vol. 14, Issue 6 https://doi.org/10.1088/1367-2630/14/6/063032	journal	June 2012
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Electronic and geometric structure of C 60 on Al(111) and Al(110) Maxwell, A. J.; Brühwiler, P. A.; Arvanitis, D. Physical Review B, Vol. 57, Issue 12 https://doi.org/10.1103/PhysRevB.57.7312	journal	March 1998
First-principles studies of structures and stabilities of Pb/Si(111) Chan, Tzu-Liang; Wang, C. Z.; Hupalo, M. Physical Review B, Vol. 68, Issue 4 https://doi.org/10.1103/PhysRevB.68.045410	journal	July 2003
Rotation, translation, charge transfer, and electronic structure of C 60 on Cu(111) surface Wang, Lin-Lin; Cheng, Hai-Ping Physical Review B, Vol. 69, Issue 4 https://doi.org/10.1103/PhysRevB.69.045404	journal	January 2004
Density functional study of the adsorption of a C 60 monolayer on Ag(111) and Au(111) surfaces Wang, Lin-Lin; Cheng, Hai-Ping Physical Review B, Vol. 69, Issue 16 https://doi.org/10.1103/PhysRevB.69.165417	journal	April 2004
Charge transfer and screening in individual C 60 molecules on metal substrates: A scanning tunneling spectroscopy and theoretical study Lu, Xinghua; Grobis, M.; Khoo, K. H. Physical Review B, Vol. 70, Issue 11 https://doi.org/10.1103/PhysRevB.70.115418	journal	September 2004
Density functional study of structural trends for late-transition-metal 13-atom clusters Wang, L. -L.; Johnson, D. D. Physical Review B, Vol. 75, Issue 23 https://doi.org/10.1103/PhysRevB.75.235405	journal	June 2007
Ultrafast kinetics in Pb ∕ Si ( 111 ) from the collective spreading of the wetting layer Hupalo, M.; Tringides, M. C. Physical Review B, Vol. 75, Issue 23 https://doi.org/10.1103/PhysRevB.75.235443	journal	June 2007
Two bonding configurations for individually adsorbed C 60 molecules on Au(111) Tang, Lin; Zhang, Xin; Guo, Quanmin Physical Review B, Vol. 82, Issue 12 https://doi.org/10.1103/PhysRevB.82.125414	journal	September 2010
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195131	journal	May 2011
Adsorption of C 60 on Au(111) revisited: A van der Waals density functional study Hamada, Ikutaro; Tsukada, Masaru Physical Review B, Vol. 83, Issue 24 https://doi.org/10.1103/PhysRevB.83.245437	journal	June 2011
C 60 on the Pt(111) surface: Structural tuning of electronic properties Shi, X. Q.; Pang, A. B.; Man, K. L. Physical Review B, Vol. 84, Issue 23 https://doi.org/10.1103/PhysRevB.84.235406	journal	December 2011
Adsorbate-induced reconstruction by C 60 on close-packed metal surfaces: Mechanism for different types of reconstruction Shi, Xing-Qiang; Van Hove, Michel A.; Zhang, Rui-Qin Physical Review B, Vol. 85, Issue 7 https://doi.org/10.1103/PhysRevB.85.075421	journal	February 2012
Detailed low-energy electron diffraction analysis of the ( 4 × 4 ) surface structure of C 60 on Cu(111): Seven-atom-vacancy reconstruction Xu, Geng; Shi, Xing-Qiang; Zhang, R. Q. Physical Review B, Vol. 86, Issue 7 https://doi.org/10.1103/PhysRevB.86.075419	journal	August 2012
(2 √ 3 × 2 √ 3 ) R 30 ∘ induced self-assembly ordering by C 60 on a Au(111) surface: X-ray diffraction structure analysis Torrelles, X.; Pedio, M.; Cepek, C. Physical Review B, Vol. 86, Issue 7 https://doi.org/10.1103/PhysRevB.86.075461	journal	August 2012
Elucidating the dynamical equilibrium of C 60 molecules on Ag(111) Pussi, K.; Li, H. I.; Shin, Heekeun Physical Review B, Vol. 86, Issue 20 https://doi.org/10.1103/PhysRevB.86.205406	journal	November 2012
Analysis of van der Waals density functional components: Binding and corrugation of benzene and C 60 on boron nitride and graphene Berland, Kristian; Hyldgaard, Per Physical Review B, Vol. 87, Issue 20 https://doi.org/10.1103/PhysRevB.87.205421	journal	May 2013
Structure and dynamics of C 60 molecules on Au(111) Shin, Heekeun; Schwarze, A.; Diehl, R. D. Physical Review B, Vol. 89, Issue 24 https://doi.org/10.1103/PhysRevB.89.245428	journal	June 2014
Nanoscale Periodicity in Stripe-Forming Systems at High Temperature: Au / W ( 110 ) de la Figuera, J.; Léonard, F.; Bartelt, N. C. Physical Review Letters, Vol. 100, Issue 18 https://doi.org/10.1103/PhysRevLett.100.186102	journal	May 2008
Stress Induced Stripe Formation in Pd / W ( 110 ) Menteş, T. O.; Locatelli, A.; Aballe, L. Physical Review Letters, Vol. 101, Issue 8 https://doi.org/10.1103/PhysRevLett.101.085701	journal	August 2008
Anomalous Mass Transport in the Pb Wetting Layer on the Si(111) Surface Man, K. L.; Tringides, M. C.; Loy, M. M. T. Physical Review Letters, Vol. 101, Issue 22 https://doi.org/10.1103/PhysRevLett.101.226102	journal	November 2008
Surface Geometry of C 60 on Ag(111) Li, H. I.; Pussi, K.; Hanna, K. J. Physical Review Letters, Vol. 103, Issue 5 https://doi.org/10.1103/PhysRevLett.103.056101	journal	July 2009
Passing Current through Touching Molecules Schull, Guillaume; Frederiksen, Thomas; Brandbyge, Mads Physical Review Letters, Vol. 103, Issue 20 https://doi.org/10.1103/PhysRevLett.103.206803	journal	November 2009
Optimal Electron Doping of a C 60 Monolayer on Cu(111) via Interface Reconstruction Pai, Woei Wu; Jeng, H. T.; Cheng, C. -M. Physical Review Letters, Vol. 104, Issue 3 https://doi.org/10.1103/PhysRevLett.104.036103	journal	January 2010
Coverage-Dependent Collective Diffusion of a Dense Pb Wetting Layer on Si(111) Huang, Li; Wang, C. Z.; Li, M. Z. Physical Review Letters, Vol. 108, Issue 2 https://doi.org/10.1103/PhysRevLett.108.026101	journal	January 2012
Superdiffusive Motion of the Pb Wetting Layer on the Si(111) Surface Man, K. L.; Tringides, M. C.; Loy, M. M. T. Physical Review Letters, Vol. 110, Issue 3 https://doi.org/10.1103/PhysRevLett.110.036104	journal	January 2013
Anomalous Fast Dynamics of Adsorbate Overlayers near an Incommensurate Structural Transition Granato, Enzo; Ying, S. C.; Elder, K. R. Physical Review Letters, Vol. 111, Issue 12 https://doi.org/10.1103/PhysRevLett.111.126102	journal	September 2013
Emergent Collective Phenomena in a Mixture of Hard Shapes through Active Rotation Nguyen, Nguyen H. P.; Klotsa, Daphne; Engel, Michael Physical Review Letters, Vol. 112, Issue 7 https://doi.org/10.1103/PhysRevLett.112.075701	journal	February 2014
Nonclassical “Explosive” Nucleation in Pb/Si(111) at Low Temperatures Hershberger, M. T.; Hupalo, M.; Thiel, P. A. Physical Review Letters, Vol. 113, Issue 23 https://doi.org/10.1103/PhysRevLett.113.236101	journal	December 2014
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
One-Dimensional Ising Model and the Complete Devil's Staircase Bak, Per; Bruinsma, R. Physical Review Letters, Vol. 49, Issue 4 https://doi.org/10.1103/PhysRevLett.49.249	journal	July 1982
Spatially Mapping the Spectral Density of a Single C 60 Molecule Lu, Xinghua; Grobis, M.; Khoo, K. H. Physical Review Letters, Vol. 90, Issue 9 https://doi.org/10.1103/PhysRevLett.90.096802	journal	March 2003
“Devil’s Staircase” in P b / S i ( 111 ) Ordered Phases Hupalo, M.; Schmalian, J.; Tringides, M. C. Physical Review Letters, Vol. 90, Issue 21 https://doi.org/10.1103/PhysRevLett.90.216106	journal	May 2003
Adatom-Vacancy Mechanisms for the C 60 / A l ( 111 ) − ( 6 × 6 ) Reconstruction Stengel, M.; Vita, A. De; Baldereschi, A. Physical Review Letters, Vol. 91, Issue 16 https://doi.org/10.1103/PhysRevLett.91.166101	journal	October 2003
Van der Waals Density Functional for General Geometries Dion, M.; Rydberg, H.; Schröder, E. Physical Review Letters, Vol. 92, Issue 24 https://doi.org/10.1103/PhysRevLett.92.246401	journal	June 2004
Low-Temperature Ultrafast Mobility in Systems with Long-Range Repulsive Interactions: Pb / Si ( 111 ) Yakes, M.; Hupalo, M.; Zaluska-Kotur, M. A. Physical Review Letters, Vol. 98, Issue 13 https://doi.org/10.1103/PhysRevLett.98.135504	journal	March 2007
Spontaneous Domain Switching during Phase Separation of Pb on Ge(111) Sato, Y.; Chiang, S.; Bartelt, N. C. Physical Review Letters, Vol. 99, Issue 9 https://doi.org/10.1103/PhysRevLett.99.096103	journal	August 2007
Atomlike, Hollow-Core-Bound Molecular Orbitals of C60 Feng, M.; Zhao, J.; Petek, H. Science, Vol. 320, Issue 5874 https://doi.org/10.1126/science.1155866	journal	April 2008

Cited By (2)

From C ₆₀ “trilliumons” to “trilliumenes:” Self-assembly of 2D fullerene nanostructures on metal-covered silicon and germanium Zotov, A. V.; Olyanich, D. A.; Mararov, V. V. The Journal of Chemical Physics, Vol. 149, Issue 3 https://doi.org/10.1063/1.5038790	journal	July 2018
Magnetic irreversibility in VO ₂ /Ni bilayers Lauzier, J.; Sutton, L.; de la Venta, J. Journal of Physics: Condensed Matter, Vol. 30, Issue 37 https://doi.org/10.1088/1361-648x/aad5af	journal	August 2018

Similar Records

Area as a devil's staircase in twist maps

Technical Report · Fri May 01 00:00:00 EDT 1987 · OSTI ID:6226902

Structured chaos in a devil's staircase of the Josephson junction

Journal Article · Mon Sep 01 00:00:00 EDT 2014 · Chaos (Woodbury, N. Y.) · OSTI ID:22351138

Devil's Staircase in the Magnetoresistance of a Periodic Array of Scatterers

Journal Article · Mon Jul 09 00:00:00 EDT 2001 · Physical Review Letters · OSTI ID:40277024

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY