Adsorption properties of a paracyclophane molecule on NaCl/Au surfaces: a first-principles study

Xiao, Jianwei; Zhao, Wenjing; Li, Li; Ma, Liang; Tian, Guangjun

doi:10.1039/d2cp04745d

Cited by 1 publication

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“…As the substrate for this investigation, we chose a double layer of NaCl. There are many investigations of molecular adsorption on sodium chloride films deposited on a metal template and other substrates. − This system can be investigated, e.g., with powerful experimental methods, such as STM and AFM, in order to study single-molecule behavior on insulating films and electronic exchange interactions. The NaCl film was created using a well-established lattice parameter ( a 0 = 5.64 Å) .…”

Section: Methodsmentioning

confidence: 99%

Atomic Charge Dependency of Spiropyran/Merocyanine Adsorption as a Precursor to Surface Isomerization Reactions

Riemann,

Rankin,

Henry

2023

ACS Omega

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This computational study investigates the adsorption of various spiropyran and merocyanine isomers on a NaCl substrate using a combination of density functional theory (DFT) and molecular mechanics (MM) calculations. Four different charge methods were used to determine the partial atomic charges for the adsorbate molecules, including Mulliken population analysis and three electrostatic potential (ESP) methods (Merz−Kollman, ChelpG, and Hu-Lu-Yang), while three different force fields (AMBER 3, CHARMM 27, and MM+) were employed for the MM calculations. The results show that the various DFT charge methods produced similar outcomes for the molecules' partial atomic charges, with some exceptions for individual atoms and methods. Additionally, it was found that the ESP charge methods were more sensitive to the conformer orientation than the Mulliken approach. The adsorption behavior of merocyanine conformers with the central bond in trans orientation (T-conformers) was similar for various configurations, with the molecule adsorbing mostly flat with its aromatic rings almost parallel to the substrate. However, Cconformers (with their central bond in cis orientation) and spiropyran isomers exhibited inconsistent adsorption behavior, mostly because only some of the aromatic rings contributed to the adsorption behavior. Due to additional van der Waals interactions of more aromatic rings, the adsorption energies for T-conformers are consistently 0.2− 0.3 eV higher than for C-conformers and for spiropyran. The study found that the adsorption geometries and energies of stable Tconformers were independent of the partial atomic charge scheme and force field used, and C-conformers show parameterdependent behavior upon adsorption, leading to metastable configurations. These findings indicate viable pathways during the spiropyran-merocyanine isomerization reactions. Therefore, the results provide initial insights into the possibility of switching spiropyran isomers into merocyanine isomers and vice versa after adsorption onto substrates.

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Section: Methodsmentioning

confidence: 99%

Atomic Charge Dependency of Spiropyran/Merocyanine Adsorption as a Precursor to Surface Isomerization Reactions

Riemann,

Rankin,

Henry

2023

ACS Omega

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Adsorption properties of a paracyclophane molecule on NaCl/Au surfaces: a first-principles study

Abstract: Ultrathin insulating layers are commonly applied in scanning tunneling microscope (STM) measurements on molecular systems to preserve the intrinsic properties of the sample. We examine in the present work the...

Cited by 1 publication

References 41 publications

Atomic Charge Dependency of Spiropyran/Merocyanine Adsorption as a Precursor to Surface Isomerization Reactions

Atomic Charge Dependency of Spiropyran/Merocyanine Adsorption as a Precursor to Surface Isomerization Reactions

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