Study of physisorption of aromatic molecules on hydroxylated α-SiO2 (0 0 1) surface using dispersion-corrected density functional theory

Wang, Xiangjian

doi:10.1016/j.comptc.2022.113991

Cited by 2 publications

(1 citation statement)

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“…The 56 prepared initial structures (DANS plus glass) were subsequently optimized using plane-wave DFT with periodic boundary conditions, as implemented in VASP 6.2.1 − with the projector-augmented wave method . We employed the Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional and the D3 dispersion scheme with Becke–Johnson damping function. , The performance of D3-PBE in describing the adsorption of small molecules on silica has been benchmarked against (experimental) reference values by different authors − and this approach was also applied in several further computational studies. ,− To obtain an estimate for the possible energy uncertainty due to the functional choice, we applied the optimization process to four structures using the revised Perdew–Burke–Ernzerhof (RPBE) functional. The results of the comparison of PBE and RPBE are shown in Table S2, showing that the interaction energies agree to within 0.1 eV.…”

Section: Methodsmentioning

confidence: 99%

Adsorption of 4-(N,N-Dimethylamino)-4′-nitrostilbene on an Amorphous Silica Glass Surface

Vörös,

Angeletti,

Franchini

et al. 2023

J. Phys. Chem. C

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Stilbenes are a compelling class of organic photoswitches with a high degree of tunability that sensitively depend on their environment. In this study, we investigate the adsorption properties of 4-(N,N-dimethylamino)-4′-nitrostilbene (DANS), a push–pull stilbene, on amorphous silica glass. Plane-wave density functional theory (DFT) calculations are used to understand how the trans and cis isomers of DANS interact with the amorphous surface and which are the most preferred modes of adsorption. Our calculations revealed that the O–H···O hydrogen bonds between the nitro group and hydroxyl groups of the silica surface dominate the intramolecular interaction. In addition to hydrogen bonding, O–H···π interactions with the aromatic ring and double bond play a critical role in adsorption, whereas C–H···O interactions are present, but contribute little. Therefore, both isomers of DANS favor parallel orientations such that not only the functional groups but also the aromatic parts can strongly interact with the glass surface.

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