Diffusion-mediated processes in Pt/Cu(001) surface alloy

Докукин, С. А.; Колесников, С. В.; Saletsky, A. M.; Klavsyuk, A. L.

doi:10.1016/j.susc.2019.121515

Cited by 9 publications

(1 citation statement)

References 53 publications

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“…First principles calculations based on density functional theory are playing an increasingly important role in describing molecule-metal hybrid systems-not only the adsorption configurations and the interactions between molecules and surfaces, but also potential reaction pathways [6,11,12]. Among various metal surfaces, the Cu(001) surface is very active with great potential for strong interactions with molecules [13][14][15][16][17][18][19][20][21][22][23]. The simple yet elegant 4,4 -diaminop-terphenyl (DAT) molecule is composed of three non-planar benzene rings and two amino groups, which is small but complete for evaluating the absorption mechanism of a 3D amino-functionalized organic molecule.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of 4,4″-Diamino-p-Terphenyl on Cu(001): A First-Principles Study

Wang

Zhang

2021

Surfaces

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Single-molecular devices show remarkable potential for applications in downscale electronic devices. The adsorption behavior of a molecule on a metal surface is of great importance from both fundamental and technological points of view. Herein, based on first-principles calculations, the adsorption of a 4,4″-diamino-p-terphenyl (DAT) molecule on a Cu(001) surface has been systematically explored. The most stable configuration is the DAT molecule lying flat with a rotation angle of 13° relative to the [100] surface direction. It was found that the adsorption sites of benzene rings and nitrogen atoms in the DAT molecule have important influences on the stability of the adsorption configuration. Electron density differences analysis shows that the electrons accumulate at the DAT-Cu(001) interface. The density of states projected on a DAT molecule of DAT/Cu(001) exhibits a metallic character, while the freestanding ones are semiconducting, indicating a strong interaction between the DAT molecule and the Cu(001) surface in the most stable adsorption configuration. These results provide useful information for tuning the properties and functions of DAT molecules, and may offer useful insights for other organic molecule/surface systems.

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