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Naji, M. |
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Motta, Antonella |
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Aletan, Dirar |
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Mohamed, Tarek |
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Taccardi, Nicola |
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Petrov, R. H. | Madrid |
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Casati, R. |
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Kočí, Jan | Prague |
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Azam, Siraj |
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Ali, M. A. |
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Popa, V. |
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Rančić, M. |
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Azevedo, Nuno Monteiro |
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Landes, Michael |
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Hao, Xianfeng
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article
Polaron-Driven Surface Reconstructions
Abstract
<p>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<sub>2</sub>ð110Þ.</p>