Atomistic methods applied to the study of structural and electronic properties of nanomaterials

• Grant number: 18/03961-5
• Support Opportunities: Regular Research Grants
• Start date: October 01, 2018
• End date: December 31, 2020
• 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
• Associated researchers: Alexandre Fontes da Fonseca ; André Rodrigues Muniz ; Pekka Koskinen

Abstract

This proposal, besides its scientific content, aims to update the installation of a computational structure which has been used by my research group in the last 6 years as a professor atthe Physics Department of São Paulo State University. This computational structure has beenused to develop computational models and codes applied to atomistic simulations of nanoscopic systems. This computational simulation laboratory had its initial structures installedwith the financial support held by Fapesp (Grant 2011/17253-3) and other funding agencies,like CNPq and Fundunesp. Furthermore, the present project proposes the deepening of studies carried in the last few years regarding the nanoscaled systems, specially two-dimensionalones. Another important point to highlight here is the fact that the proposed studies are completely harmonious with the long term collaboration already established with Professor Adrivan Duin's group, at Penn State University (US). In the present moment, we are stablishinga new line of scientific work in which new parametrizations for the approximation knownas Tight Binding Density Functional Theory(DFTB) will be developed. DFTB, as a DFTapproximation, allows quantum calculations for atomistic structures containing large numberof atoms (hundreds or thousands, depending on the available computational resources). Thisnew line of work is being stablished with the collaboration of Prof. Pekka Koskinen, fromJyväskylä University (Finland). These two methodologies can be applied in a complementaryway in order to understand and construct computational models to describe the behavior ofatomistic systems with large number of atoms. Mechanical and structural properties can beinvestigated using ReaxFF, while electronic structure or transport effects can be investigated describing atomic interactions through DFTB approximation. During the period of theproject, we are going to investigate structural, mechanical and electronic properties of lowdimensional systems, with special interest in two-dimensional structures. Among the systemsof interest we have porous graphene, octagraphene and similar structures composed of carbon atoms and/or combinations of boron and nitrogen, and also two-dimensional materials whichare candidates for auxetic behavior. Taking into account mechanical, electronic and transportproperies of the new proposed materials, we are going to investigate the the effects obtainedby the adsorption of transition metal atoms on these structures. To this part of the project,new DFTB parametrizations will be very important in order to describe the relevant atomicinteractions. (AU)

Scientific publications

(13)

(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)

YOSHIDA, M.; PAUPITZ, R.. Antiferromagnetic Ising model with frustration on Graphenylene lattice. PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, v. 614, p. 11-pg., 2023-02-21. (18/03961-5, 21/14977-2)

JUNKERMEIER, CHAD E.; PSOFOGIANNAKIS, GEORGE; PAUPITZ, RICARDO. Covalent adsorption of functional groups on [N]-carbophenes. MATERIALS RESEARCH EXPRESS, v. 9, n. 2, FEB 1 2022. (18/03961-5)

FABRIS, GUILHERME S. L.; PASKOCIMAS, CARLOS A.; SAMBRANO, JULIO R.; PAUPITZ, RICARDO. New 2D nanosheets based on the octa-graphene. Journal of Solid State Chemistry, v. 290, OCT 2020. (19/08928-9, 18/03961-5, 13/07296-2)

JUNKERMEIER, CHAD E.; LUBEN, JAY PAUL; PAUPITZ, RICARDO. N-Carbophenes: two-dimensional covalent organic frameworks derived from linear N-phenylenes. MATERIALS RESEARCH EXPRESS, v. 6, n. 11, NOV 2019. (18/03961-5)

PAUPITZ, RICARDO; DA SILVA, TALES J.; CALDAS, MARILIA J.; GALVAO, DOUGLAS S.; FONSECA, ALEXANDRE F.. Auxetic properties of a newly proposed gamma-graphyne-like material. Chemical Physics Letters, v. 787, p. 5-pg., 2022-01-01. (18/03961-5, 13/08293-7, 08/57706-4, 20/02044-9)

JUNKERMEIER, CHAD E.; LARMAND, EVAN; MORAIS, JEAN-CHARLES; KOBEBEL, JEDEDIAH; LAVAREZ, KAT; ADRA, R. MARTIN; YANG, JIRUI; DIAZ, VALERIA APARICIO; PAUPITZ, RICARDO; PSOFOGIANNAKIS, GEORGE. Functionalized carbophenes as high-capacity versatile gas adsorbents: An ab initio study. COMPUTATIONAL MATERIALS SCIENCE, v. 232, p. 8-pg., 2023-11-21. (18/03961-5)

JUNKERMEIER, CHAD E.; KOBEBEL, JEDEDIAH; LAVAREZ, KAT; ADRA, R. MARTIN; YANG, JIRUI; DIAZ, VALERIA APARICIO; PAUPITZ, RICARDO; PSOFOGIANNAKI, GEORGE. Density functional tight-binding derived data of gas capture in functionalized carbophenes. DATA IN BRIEF, v. 55, p. 7-pg., 2024-06-25. (18/03961-5)

BATISTA, GABRIEL H.; PSOFOGIANNAKIS, GEORGE; JUNKERMEIER, CHAD E.; PAUPITZ, RICARDO. Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes. COMPUTATIONAL MATERIALS SCIENCE, v. 222, p. 6-pg., 2023-03-10. (18/03961-5, 21/14977-2)

FABRIS, GUILHERME S. L.; PASKOCIMAS, CARLOS A.; SAMBRANO, JULIO R.; PAUPITZ, RICARDO. A promising nanoporous AlxGa(1-x)N nanosheet based on octagraphene. Materials Letters, v. 284, p. 4-pg., 2021-02-01. (18/03961-5, 13/07296-2, 19/08928-9)

FABRIS, GUILHERME S. L.; PASKOCIMAS, CARLOS A.; SAMBRANO, JULIO R.; PAUPITZ, RICARDO. One- and two-dimensional structures based on gallium nitride. Journal of Solid State Chemistry, v. 303, NOV 2021. (19/08928-9, 13/07296-2, 18/03961-5)

BARBOSA, LEONARDO S.; MOREIRA, EDVAN; VILLEGAS-LELOVSKY, LEONARDO; PAUPITZ, RICARDO; AZEVEDO, DAVID L.. A DFT Comparative Study of Cyclo[18] Nanorings: Carbon, BN and BCN. JOURNAL OF CLUSTER SCIENCE, v. N/A, p. 9-pg., 2022-07-21. (18/03961-5)

BRANDOLT JR, RICARDO; PAUPITZ, RICARDO. Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranes. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, v. 100, p. 10-pg., 2020-11-01. (18/03961-5)

VILLEGAS-LELOVSKY, LEONARDO; PAUPITZ, RICARDO. Graphenylene-based nanoribbons for novel molecular electronic devices. Physical Chemistry Chemical Physics, v. 22, n. 48, p. 28365-28375, DEC 28 2020. (18/03961-5)