Structural and electronic properties of molecular and bi-dimensional systems

• Grant number: 14/15521-9
• Support Opportunities: Regular Research Grants
• Start date: March 01, 2015
• End date: February 28, 2017
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Ricardo Paupitz Barbosa dos Santos
• Grantee: Ricardo Paupitz Barbosa dos Santos
• Host Institution: Instituto de Geociências e Ciências Exatas (IGCE). Universidade Estadual Paulista (UNESP). Campus de Rio Claro. Rio Claro , SP, Brazil

Abstract

This proposal aims to complete the installation of a computational structure which is suitable for development and testing of computer codes and atomistic simulations of nanoscopic systems to bedeveloped at the Physics Department of Unesp in Rio Claro. This isntallation began with support of Fapesp (Grant 2011/17253-3) and other funding agencies, like CNPq and Fundunesp. Besides that, the present project represents the continuation of a nanoscopic systems (specially two-dimensional sytems) study carried out in the last few years. Other important point to highlight is that the development of this project starts just after I spent several months working with prof. Adri C. T. van Duin (Penn State University) in the development of new parameters for the Reaxff potential and in several applications of this methodology to systems in the nanoscopic scale.During this period of time it was also possible to to use in an intensive way the DFTB (Tight-Binding DFT) method, which allows quantum simulations of systems with large number of atoms, figuring as a complementary technique to ReaxFF (which allows the study of even larger systems but is not capable of electronic calculations). For this study, the use of well-established tools, such asDensity Functional Theory and Classical Molecular Dynamics methods will be of major importance, primarily in calculations of structural, electronic and magnetic properties of graphene, graphane, fluorographene and similar structures. (AU)

Scientific publications

(6)

(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)

BOTARI, TIAGO; PAUPITZ, RICARDO; DA SILVA AUTRETO, PEDRO ALVES; GALVAO, DOUGLAS S.. Graphene healing mechanisms: A theoretical investigation. Carbon, v. 99, p. 302-309, APR 2016. (13/08293-7, 14/15521-9)

FABRIS, GUILHERME S. L.; JUNKERMEIER, CHAD E.; PAUPITZ, RICARDO. Porous graphene and graphenylene nanotubes: Electronic structure and strain effects. COMPUTATIONAL MATERIALS SCIENCE, v. 140, p. 344-355, DEC 2017. (14/15521-9)

DE SOUZA, MARIANO; PAUPITZ, RICARDO; SERIDONIO, ANTONIO; LAGOS, ROBERTO E.. Specific Heat Anomalies in Solids Described by a Multilevel Model. Brazilian Journal of Physics, v. 46, n. 2, p. 206-212, APR 2016. (14/15521-9, 11/22050-4)

SILVEIRA, JULIAN F. R. V.; PAGNUSSATI, RAFAELA A.; KLEINPAUL, JULIA; PAUPITZ, RICARDO; MUNIZ, ANDRE R.. Nanoporous carbon superstructures based on covalent bonding of porous fullerenes. Carbon, v. 130, p. 424-432, APR 2018. (14/15521-9)

CUNHA, RENATO; PAUPITZ, RICARDO; YOON, KICHUL; VAN DUIN, ADRI C. T.; ELIAS, ANA LAURA; CAROZO, VICTOR; DASGUPTA, ARCHI; FUJISAWA, KAZUNORI; LOPEZ, NESTOR PEREA; ARAUJO, PAULO T.; et al. Raman spectroscopy revealing noble gas adsorption on single-walled carbon nanotube bundles. Carbon, v. 127, p. 312-319, FEB 2018. (14/15521-9)

ALMEIDA, CLARA M.; PRIOLI, RODRIGO; FRAGNEAUD, BENJAMIN; CANCADO, LUIZ GUSTAVO; PAUPITZ, RICARDO; GALVAO, DOUGLAS S.; DE CICCO, MARCELO; MENEZES, MARCOS G.; ACHETE, CARLOS A.; CAPAZ, RODRIGO B.. Giant and Tunable Anisotropy of Nanoscale Friction in Graphene. SCIENTIFIC REPORTS, v. 6, AUG 18 2016. (14/15521-9, 13/08293-7)