Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces
A. Alibakhshi, L.V. Schäfer, Nature Communications 15 (2024).
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Journal Article
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Author
Alibakhshi, Amin;
Schäfer, Lars V.
Abstract
<jats:title>Abstract</jats:title><jats:p>The surface area of atoms and molecules plays a crucial role in shaping many physiochemical properties of materials. Despite its fundamental importance, precisely defining atomic and molecular surfaces has long been a puzzle. Among the available definitions, a straightforward and elegant approach by Bader describes a molecular surface as an iso-density surface beyond which the electron density drops below a certain cut-off. However, so far neither this theory nor a decisive value for the density cut-off have been amenable to experimental verification due to the limitations of conventional experimental methods. In the present study, we employ a state-of-the-art experimental method based on the recently developed concept of thermodynamically effective (TE) surfaces to tackle this longstanding problem. By studying a set of 104 molecules, a close to perfect agreement between quantum chemical evaluations of iso-density surfaces contoured at a cut-off density of 0.0016 a.u. and experimental results obtained via thermodynamic phase change data is demonstrated, with a mean unsigned percentage deviation of 1.6% and a correlation coefficient of 0.995. Accordingly, we suggest the iso-density surface contoured at an electron density value of 0.0016 a.u. as a representation of the surface of atoms and molecules.</jats:p>
Publishing Year
Journal Title
Nature Communications
Volume
15
Issue
1
Article Number
6086
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Cite this
Alibakhshi A, Schäfer LV. Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces. Nature Communications. 2024;15(1). doi:10.1038/s41467-024-50408-8
Alibakhshi, A., & Schäfer, L. V. (2024). Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces. Nature Communications, 15(1), Article 6086. https://doi.org/10.1038/s41467-024-50408-8
@article{Alibakhshi_Schäfer_2024, title={Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces}, volume={15}, DOI={10.1038/s41467-024-50408-8}, number={16086}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Alibakhshi, Amin and Schäfer, Lars V.}, year={2024} }
Alibakhshi, Amin, and Lars V. Schäfer. “Electron Iso-Density Surfaces Provide a Thermodynamically Consistent Representation of Atomic and Molecular Surfaces.” Nature Communications 15, no. 1 (2024). https://doi.org/10.1038/s41467-024-50408-8.
A. Alibakhshi and L. V. Schäfer, “Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces,” Nature Communications, vol. 15, no. 1, Art. no. 6086, 2024, doi: 10.1038/s41467-024-50408-8.
Alibakhshi, Amin, and Lars V. Schäfer. “Electron Iso-Density Surfaces Provide a Thermodynamically Consistent Representation of Atomic and Molecular Surfaces.” Nature Communications, vol. 15, no. 1, 6086, Springer Science and Business Media LLC, 2024, doi:10.1038/s41467-024-50408-8.