The interplay of van der Waals and weak chemical forces in the adsorption of salicylic acid on NaCl(001)

Literature Information

Publication Date 2009-08-24
DOI 10.1039/B911944B
Impact Factor 3.676
Authors

Wei Chen, Christoph Tegenkamp, Herbert Pfnür, Thomas Bredow


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Abstract

The role of long range dispersion forces plays a significant role in the adsorption of weakly chemisorbed molecules, as demonstrated by our first-principles calculations with the van der Waals density functional (vdW-DF) applied to the model system salicylic acid (SA) on the NaCl(001) surface. While the vdW interaction accounts for more than half of the adsorption energy, the equilibrium geometry is still mostly determined by the chemical interaction between O and Na atoms. This seems to be due to a compensation effect of the vdW interaction in different parts of the planar SA molecule. The inclusion of the vdW interaction also results in a closer alignment of the highest occupied orbital of SA and the valence band maximum of NaCl(001) as a consequence of stronger hybridizations.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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