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Open Access Atomistic Simulations in Surface Chemistry to Interpret Scanning Probe Microscopy Images: A Short Review

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This article is Open Access under the terms of the Creative Commons CC BY-NC-ND licence.

Atomistic simulations are a powerful tool to explain and guide experimental investigations, but there are cases where a clear correspondence is difficult to obtain. While the theoretical framework to get the static picture of the equilibrium structures in vacuum is well-established, it is challenging to correctly model them in operando conditions (at the right experimental temperature, pH and pressure). In this short review the main theoretical approaches are briefly presented, supported by selected case studies where the structural and dynamical properties of different systems are investigated. A successful match with the experimental data is accomplished by choosing the proper level of theory in order to describe the structure under study in the most accurate and realistic way.

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Keywords: AFM; DFT; EXPERIMENTS; INTERFACE; SIMULATIONS; STM

Document Type: Research Article

Affiliations: University of Z├╝rich, Department of Chemistry, Winterthurerstrasse 190, CH-8057 Zurich, SCS-DSM Award for best poster presentation in Computational Chemistry ;, Email: [email protected]

Publication date: April 1, 2019

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  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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