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Croatica Chemica Acta, Vol. 93 No. 2, 2020.

Original scientific paper

https://doi.org/10.5562/cca3695

A DFT Study on the Efficacy of Linking Agents (Sulfur and Nitrogen) to Connect Trans-azobenzene Sandwiched Between Two Gold Electrodes

C. Karthika ; Department of Physics, Kongu Engineering College (Autonomous), Perundurai, Erode-638 060, Tamil Nadu, India
R. Praveena ; Department of Chemistry, Bannari Amman Institute of Technology (Autonomous), Sathyamangalam Erode-638 401, Tamil Nadu, India
S. Ramachandran ; Department of Physics, Arignar Anna College (Arts & Science), Krishnagiri-635 115, Tamil Nadu, India
K. Sadasivam ; Department of Physics, Bannari Amman Institute of Technology (Autonomous), Sathyamangalam, Erode-638 401, Tamil Nadu, India
G. Salgado ; Facultad de Ciencias Quimicas, Investigador Extramural,Universidad de Concepcion, Chile
P. Muñoz ; Facultad de Ciencias Exactas, Depàrtamento de Quimica, Universidad Andres Bello, Santiago, Chile
L. Gerli ; Departamento de Quimica Ambiental, Universidad Catolica de la Santisima Concepcion, Concepcion, Chile
L. H. Mendoza-Huizar orcid id orcid.org/0000-0003-2373-4624 ; Autonomous University of Hidalgo State. Academic Area of Chemistry. Carretera Pachuca-Tulancingo Km. 4.5 Mineral de la Reforma, Hgo., México

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Abstract

Electronic structure calculations were performed to analyze the effectiveness of linking agents (sulfur and nitrogen) in connecting the trans-azobenzene sandwiched between two gold surfaces (Au-atoms). It was analyzed the dynamics of the load carrier and the electronic structure of the molecular backbone by applying an external electric field (EF), also a detailed structural, frontier orbital and natural bond orbital analysis (NBO) were performed. From the NBO analysis, it was possible to predict the path of charge flow in the molecular system. Electrostatic potential mapping allowed us to visualize the charge redistribution in the molecular system caused by the EF application. Our results indicate that when the nitrogen atom is used as a linking agent, the azo group of molecules may enhance their conductivity.

This work is licensed under a Creative Commons Attribution 4.0 International License.

Keywords

DFT-field application; Moltronics-linking agent; Molecular orbitals; NBO

Hrčak ID:

252017

URI

https://hrcak.srce.hr/252017

Publication date:

11.10.2020.

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