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- Merte, Lindsay R., et al.
(författare)
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Structure of an Ultrathin Oxide on Pt3Sn(111) Solved by Machine Learning Enhanced Global Optimization
- 2022
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Ingår i: Angewandte Chemie International Edition. - : John Wiley & Sons. - 1433-7851 .- 1521-3773. ; 61:25, s. 1-7
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Tidskriftsartikel (refereegranskat)abstract
- Determination of the atomic structure of solid surfaces typically depends on comparison of measured properties with simulations based on hypothesized structural models. For simple structures, the models may be guessed, but for more complex structures there is a need for reliable theory-based search algorithms. So far, such methods have been limited by the combinatorial complexity and computational expense of sufficiently accurate energy estimation for surfaces. However, the introduction of machine learning methods has the potential to change this radically. Here, we demonstrate how an evolutionary algorithm, utilizing machine learning for accelerated energy estimation and diverse population generation, can be used to solve an unknown surface structure-the (4×4) surface oxide on Pt3Sn(111)-based on limited experimental input. The algorithm is efficient and robust, and should be broadly applicable in surface studies, where it can replace manual, intuition based model generation.
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| 2. |
- Sakamoto, Kazuyuki, et al.
(författare)
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Electronic structure of the Si(110)-(16×2) surface : High-resolution ARPES and STM investigation
- 2009
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 79:4, s. 045304-
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Tidskriftsartikel (refereegranskat)abstract
- The electronic structure of a single domain Si(110)-(16×2) surface has been investigated by high-resolution angle-resolved photoelectron spectroscopy and scanning tunneling microscopy (STM). Four semiconducting surface states with flat dispersions, whose binding energies are 0.2, 0.4, 0.75, and 1.0 eV, were observed in the bulk band gap and more than six states were observed within the projected bulk band at binding energies less than 5.2 eV. The origins of the four surface states and of one state at a binding energy of approximately 1.5 eV at the Γ̅ point are discussed based on the local density of states mappings obtained by STM. Further, a structural model that can explain all these five states is proposed.
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