Computational study of the electron transfer mechanism in nanostructured hybrid systems

• Grant number: 23/17506-6
• Support Opportunities: Regular Research Grants
• Start date: March 01, 2024
• End date: February 28, 2026
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Filipe Camargo Dalmatti Alves Lima
• Grantee: Filipe Camargo Dalmatti Alves Lima
• Host Institution: Instituto Federal de Educação, Ciência e Tecnologia de São Paulo (IFSP). Campus Matão. Matão , SP, Brazil

Abstract

The literature highlights a increasing demand for the study of nanoscale electronic devices, focusing on interdisciplinary applications. In this context, self-assembled surface systems, defined by metal complexes functionalized with organic and/or biomolecules, emerges as promising candidates due to their intrinsic properties, including self-organization, flexibility, and charge transfer. However, many properties of these systems remain under discussion in the literature due to the complexity and diversity of phenomena present in these systems. This project proposes the investigation of these systems through first-principles calculations. Electronic structure calculation software such as SIESTA, Quantum-ESPRESSO, ORCA, and personal computational codes for data analysis will be employed within the framework of Density Functional Theory. The anticipated results have the potential to enhance the understanding of electronic devices, contributing to the fields of nanostructured systems, electronic properties, biodevices, bioelectrochemistry, and organic electronics. (AU)

Scientific publications

(4)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

CLARINDO, JOSE EDUARDO DOS SANTOS; COLOMBO, RAFAEL NERI PRYSTAJ; SEDENHO, GRAZIELA CRISTINA; FARIA, LUANA CRISTINA ITALIANO; BERTAGLIA, THIAGO; LIMA, FILIPE CAMARGO DALMATTI ALVES; GOMES, ROBERTO DA SILVA; AZIZ, MICHAEL J.; CRESPILHO, FRANK NELSON. Molecular Mechanism and Electrostatic Effect Enabling Symmetric All-Quinone Aqueous Redox Flow Batteries. ACS SUSTAINABLE CHEMISTRY & ENGINEERING, v. 12, n. 31, p. 10-pg., 2024-07-23. (22/09164-5, 19/21089-6, 21/05665-7, 19/15333-1, 17/15714-0, 20/04796-8, 15/22973-6, 21/14537-2, 20/03681-2, 18/22214-6, 19/12053-8, 23/17506-6)

SUAREZ, EDUARDO DIAZ; LIMA, FILIPE CAMARGO DALMATTI ALVES; REBAZA, ARLES V. GIL; CONSTANTINO, VERA REGINA LEOPOLDO; PETRILLI, HELENA MARIA. Shape-responsive host-guest chemistry: metal-free tetracationic porphyrin nonplanarity promoted by clay mineral interactions assessed by theoretical simulations. DALTON TRANSACTIONS, v. 54, n. 6, p. 13-pg., 2024-12-18. (23/17506-6, 14/50869-6)

BERTAGLIA, THIAGO; KERR, EMILY F.; SEDENHO, GRAZIELA C.; WONG, ANDREW A.; COLOMBO, RAFAEL N. P.; MACEDO, LUCYANO J. A.; IOST, RODRIGO M.; FARIA, LUANA C. I.; LIMA, FILIPE C. D. A.; TEOBALDO, GABRIEL B. M.; et al. Self-Gelling Quinone-Based Wearable Microbattery. ADVANCED MATERIALS TECHNOLOGIES, v. 9, n. 17, p. 11-pg., 2024-06-09. (22/09164-5, 20/12404-2, 16/24531-3, 19/21089-6, 21/05665-7, 19/15333-1, 20/04796-8, 17/20493-2, 20/03681-2, 18/22214-6, 23/01529-7, 23/17506-6)

SEDENHO, GRAZIELA C.; COLOMBO, RAFAEL N. P.; IOST, RODRIGO M.; LIMA, FILIPE C. D. A.; CRESPILHO, FRANK N.. Exploring electron transfer: Bioinspired, biomimetics, and bioelectrochemical systems for sustainable energy and Value-Added compound synthesis. APPLIED PHYSICS REVIEWS, v. 11, n. 2, p. 25-pg., 2024-06-01. (22/09164-5, 21/05665-7, 18/22214-6, 23/01529-7, 14/50869-6, 23/17506-6)