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Kaźmierczak M, Trzaskowski B, Osella S. The Interplay of Conjugation and Metal Coordination in Tuning the Electron Transfer Abilities of NTA-Graphene Based Interfaces. Int J Mol Sci. 2022;23(1)doi: 10.3390/ijms23010543.
Kaźmierczak, M., Trzaskowski, B., & Osella, S. (2022). The Interplay of Conjugation and Metal Coordination in Tuning the Electron Transfer Abilities of NTA-Graphene Based Interfaces. International journal of molecular sciences, 23(1), . https://doi.org/10.3390/ijms23010543
Kaźmierczak, Magdalena, et al. "The Interplay of Conjugation and Metal Coordination in Tuning the Electron Transfer Abilities of NTA-Graphene Based Interfaces." International journal of molecular sciences vol. 23,1 (2022). doi: https://doi.org/10.3390/ijms23010543
Kaźmierczak M, Trzaskowski B, Osella S. The Interplay of Conjugation and Metal Coordination in Tuning the Electron Transfer Abilities of NTA-Graphene Based Interfaces. Int J Mol Sci. 2022 Jan 04;23(1). doi: 10.3390/ijms23010543. PMID: 35008968; PMCID: PMC8745182.
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Int J Mol Sci. 2022 Jan 04;23(1). doi: 10.3390/ijms23010543.

The Interplay of Conjugation and Metal Coordination in Tuning the Electron Transfer Abilities of NTA-Graphene Based Interfaces.

International journal of molecular sciences

Magdalena Kaźmierczak, Bartosz Trzaskowski, Silvio Osella

Affiliations

  1. Chemical and Biological Systems Simulation Lab, Centre of New Technologies, University of Warsaw, Banacha 2C, 02-097 Warsaw, Poland.

PMID: 35008968 PMCID: PMC8745182 DOI: 10.3390/ijms23010543

Abstract

An artificial leaf is a concept that not only replicates the processes taking place during natural photosynthesis but also provides a source of clean, renewable energy. One important part of such a device are molecules that stabilize the connection between the bioactive side and the electrode, as well as tune the electron transfer between them. In particular, nitrilotriacetic acid (NTA) derivatives used to form a self-assembly monolayer chemisorbed on a graphene monolayer can be seen as a prototypical interface that can be tuned to optimize the electron transfer. In the following work, interfaces with modifications of the metal nature, backbone saturation, and surface coverage density are presented by means of theoretical calculations. Effects of the type of the metal and the surface coverage density on the electronic properties are found to be key to tuning the electron transfer, while only a minor influence of backbone saturation is present. For all of the studied interfaces, the charge transfer flow goes from graphene to the SAM. We suggest that, in light of the strength of electron transfer, Co

Keywords: DFT; charge transfer; chemisorption; graphene; self-assembled monolayer; work function

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