2022
DOI: 10.1039/d2cp03468a
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How does tuning the van der Waals bonding strength affect adsorbate structure?

Abstract: Organic molecular thin-films are employed for manufacturing a wide variety of electronic devices, including memories and transistors. A precise description of the atomic-scale interactions in aromatic carbon systems is of...

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Cited by 3 publications
(3 citation statements)
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“…Given the chemical similarity between PPh 3 and previously reported organic precursors, we expect that the accuracy of our calculations with PBE and TS corrections (see Computational details) will be comparable with our previous studies on graphitic and similar surfaces 4 , 5 , 20 , 21 , on the order of 10 meV. Table 1 shows the adsorption energies E a for two different rotations in the downward configuration at the different adsorption sites (for the complete set of DFT calculations including all considered adsorption geometries please refer to the Supplementary DFT calculations and Supplementary Table 1) .…”
Section: Resultssupporting
confidence: 77%
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“…Given the chemical similarity between PPh 3 and previously reported organic precursors, we expect that the accuracy of our calculations with PBE and TS corrections (see Computational details) will be comparable with our previous studies on graphitic and similar surfaces 4 , 5 , 20 , 21 , on the order of 10 meV. Table 1 shows the adsorption energies E a for two different rotations in the downward configuration at the different adsorption sites (for the complete set of DFT calculations including all considered adsorption geometries please refer to the Supplementary DFT calculations and Supplementary Table 1) .…”
Section: Resultssupporting
confidence: 77%
“…The samples were then heated in a furnace to 400 °C to sublimate the PPh 3 and promote its adsorption in the whole volume of the sample, in analogy to Refs. 4 , 5 .…”
Section: Methodsmentioning
confidence: 99%
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