Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip

Abstract Terminating the tip of an atomic force microscope with a CO molecule allows data to be acquired with a well-known and inert apex. Previous studies have shown conflicting results regarding the electrostatic interaction, indicating in some cases that the negative charge at the apex of the CO...

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Autores principales:	Alexander Liebig, Prokop Hapala, Alfred J. Weymouth, Franz J. Giessibl
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/ef5f1bfed8594285a1a8d8d9863072ac
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spelling	oai:doaj.org-article:ef5f1bfed8594285a1a8d8d9863072ac2021-12-02T19:02:32ZQuantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip10.1038/s41598-020-71077-92045-2322https://doaj.org/article/ef5f1bfed8594285a1a8d8d9863072ac2020-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-71077-9https://doaj.org/toc/2045-2322Abstract Terminating the tip of an atomic force microscope with a CO molecule allows data to be acquired with a well-known and inert apex. Previous studies have shown conflicting results regarding the electrostatic interaction, indicating in some cases that the negative charge at the apex of the CO dominates, whereas in other cases the positive charge at the end of the metal tip dominates. To clarify this, we investigated $$\hbox {CaF}_{2}$$ CaF 2 (111). $$\hbox {CaF}_{2}$$ CaF 2 is an ionic crystal and the (111) surface does not possess charge inversion symmetry. Far from the surface, the interaction is dominated by electrostatics via the negative charge at the apex. Closer to the surface, Pauli repulsion and CO bending dominate, which leads to an unexpected appearance of the complex 3-atom unit cell. We compare simulated data in which the electrostatics are modeled by point particles versus a charge density calculated by DFT. We also compare modeling Pauli repulsion via individual Lennard–Jones potentials versus a total charge density overlap. In doing so, we determine forcefield parameters useful for future investigations of biochemical processes.Alexander LiebigProkop HapalaAlfred J. WeymouthFranz J. GiessiblNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-12 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Alexander Liebig Prokop Hapala Alfred J. Weymouth Franz J. Giessibl Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip
description	Abstract Terminating the tip of an atomic force microscope with a CO molecule allows data to be acquired with a well-known and inert apex. Previous studies have shown conflicting results regarding the electrostatic interaction, indicating in some cases that the negative charge at the apex of the CO dominates, whereas in other cases the positive charge at the end of the metal tip dominates. To clarify this, we investigated $$\hbox {CaF}_{2}$$ CaF 2 (111). $$\hbox {CaF}_{2}$$ CaF 2 is an ionic crystal and the (111) surface does not possess charge inversion symmetry. Far from the surface, the interaction is dominated by electrostatics via the negative charge at the apex. Closer to the surface, Pauli repulsion and CO bending dominate, which leads to an unexpected appearance of the complex 3-atom unit cell. We compare simulated data in which the electrostatics are modeled by point particles versus a charge density calculated by DFT. We also compare modeling Pauli repulsion via individual Lennard–Jones potentials versus a total charge density overlap. In doing so, we determine forcefield parameters useful for future investigations of biochemical processes.
format	article
author	Alexander Liebig Prokop Hapala Alfred J. Weymouth Franz J. Giessibl
author_facet	Alexander Liebig Prokop Hapala Alfred J. Weymouth Franz J. Giessibl
author_sort	Alexander Liebig
title	Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip
title_short	Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip
title_full	Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip
title_fullStr	Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip
title_full_unstemmed	Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip
title_sort	quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/ef5f1bfed8594285a1a8d8d9863072ac
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_version_	1718377302391259136

Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip

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