Molecular dynamics simulations of novel two-dimensional materials

• Grant number: 22/14576-0
• Support Opportunities: Scholarships abroad - Research Internship - Master's degree
• Start date: April 14, 2023
• End date: October 13, 2023
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Julio Ricardo Sambrano
• Grantee: Nicolas Ferreira Martins
• Supervisor: Silvia Maria Casassa
• Host Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil
• Institution abroad: Università degli Studi di Torino (UNITO), Italy
• Associated to the scholarship: 22/00349-2 - Performance of CO adsorption on inorganic SiC-based graphenylene doped with Fe, Co and Mn, BP.MS

Abstract

Since the synthesis of graphene in 2004, two-dimensional materials (2D) have been under the spotlight, bringing attention to the search for new properties resulting from its low-dimensional surface. As a result, several researchers have investigated carbon and graphene-based structures to find new arrangements and applications, many of which were predicted using computational simulations. In this sense, the graphenylene (GP) structure emerges as a promising 2D material due to its special architecture and electronic properties, encouraging researchers to investigate their inorganic analogs (IGPs), such as the inorganic graphenylene-like silicon carbide (IGP-SiC), recently proposed and with potential use as toxic gas sensor and Na-anode material. Based on this, the goal of this study plan is the diffusion mechanism of lithium and gases on the IGP-SiC nanosheet using molecular dynamics (MD) simulations, which is being implemented in the next version of the CRYSTAL quantum package, whose software is developed by the theoretical chemistry group (TEO) at the University of Turin (UNITO). The internship at the TEO group provides a one-of-a-kind opportunity for the master's student, particularly in terms of expertise obtained via collaborations and joint work with renowned scientists in solid-state chemistry. (AU)

Scientific publications

(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)

MARTINS, NICOLAS F.; LARANJEIRA, JOSE A. S.; AZEVEDO, SERGIO A.; FABRIS, GUILHERME S. L.; SAMBRANO, JULIO R.. Structural, electronic and mechanical properties of a novel graphenylene-like structure based on GeC. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, v. 181, p. 9-pg., 2023-10-01. (20/01144-0, 22/03959-6, 22/14576-0, 13/07296-2, 22/00349-2)