Polaron-Driven Surface Reconstructions
Geometric and electronic surface reconstructions determine the physical and chemical properties of surfaces and, consequently, their functionality in applications. The reconstruction of a surface minimizes its surface free energy in otherwise thermodynamically unstable situations, typically caused b...
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2017-09-01
|
| Series: | Physical Review X |
| Online Access: | http://doi.org/10.1103/PhysRevX.7.031053 |
| _version_ | 1818737980585541632 |
|---|---|
| author | Michele Reticcioli Martin Setvin Xianfeng Hao Peter Flauger Georg Kresse Michael Schmid Ulrike Diebold Cesare Franchini |
| author_facet | Michele Reticcioli Martin Setvin Xianfeng Hao Peter Flauger Georg Kresse Michael Schmid Ulrike Diebold Cesare Franchini |
| author_sort | Michele Reticcioli |
| collection | DOAJ |
| description | Geometric and electronic surface reconstructions determine the physical and chemical properties of surfaces and, consequently, their functionality in applications. The reconstruction of a surface minimizes its surface free energy in otherwise thermodynamically unstable situations, typically caused by dangling bonds, lattice stress, or a divergent surface potential, and it is achieved by a cooperative modification of the atomic and electronic structure. Here, we combined first-principles calculations and surface techniques (scanning tunneling microscopy, non-contact atomic force microscopy, scanning tunneling spectroscopy) to report that the repulsion between negatively charged polaronic quasiparticles, formed by the interaction between excess electrons and the lattice phonon field, plays a key role in surface reconstructions. As a paradigmatic example, we explain the (1×1) to (1×2) transition in rutile TiO_{2}(110). |
| first_indexed | 2024-12-18T01:01:40Z |
| format | Article |
| id | doaj.art-114d80f09a9143df8b7539cc52bed6ac |
| institution | Directory Open Access Journal |
| issn | 2160-3308 |
| language | English |
| last_indexed | 2024-12-18T01:01:40Z |
| publishDate | 2017-09-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | Physical Review X |
| spelling | doaj.art-114d80f09a9143df8b7539cc52bed6ac2022-12-21T21:26:20ZengAmerican Physical SocietyPhysical Review X2160-33082017-09-017303105310.1103/PhysRevX.7.031053Polaron-Driven Surface ReconstructionsMichele ReticcioliMartin SetvinXianfeng HaoPeter FlaugerGeorg KresseMichael SchmidUlrike DieboldCesare FranchiniGeometric and electronic surface reconstructions determine the physical and chemical properties of surfaces and, consequently, their functionality in applications. The reconstruction of a surface minimizes its surface free energy in otherwise thermodynamically unstable situations, typically caused by dangling bonds, lattice stress, or a divergent surface potential, and it is achieved by a cooperative modification of the atomic and electronic structure. Here, we combined first-principles calculations and surface techniques (scanning tunneling microscopy, non-contact atomic force microscopy, scanning tunneling spectroscopy) to report that the repulsion between negatively charged polaronic quasiparticles, formed by the interaction between excess electrons and the lattice phonon field, plays a key role in surface reconstructions. As a paradigmatic example, we explain the (1×1) to (1×2) transition in rutile TiO_{2}(110).http://doi.org/10.1103/PhysRevX.7.031053 |
| spellingShingle | Michele Reticcioli Martin Setvin Xianfeng Hao Peter Flauger Georg Kresse Michael Schmid Ulrike Diebold Cesare Franchini Polaron-Driven Surface Reconstructions Physical Review X |
| title | Polaron-Driven Surface Reconstructions |
| title_full | Polaron-Driven Surface Reconstructions |
| title_fullStr | Polaron-Driven Surface Reconstructions |
| title_full_unstemmed | Polaron-Driven Surface Reconstructions |
| title_short | Polaron-Driven Surface Reconstructions |
| title_sort | polaron driven surface reconstructions |
| url | http://doi.org/10.1103/PhysRevX.7.031053 |
| work_keys_str_mv | AT michelereticcioli polarondrivensurfacereconstructions AT martinsetvin polarondrivensurfacereconstructions AT xianfenghao polarondrivensurfacereconstructions AT peterflauger polarondrivensurfacereconstructions AT georgkresse polarondrivensurfacereconstructions AT michaelschmid polarondrivensurfacereconstructions AT ulrikediebold polarondrivensurfacereconstructions AT cesarefranchini polarondrivensurfacereconstructions |