Banca de DEFESA: RAPHAEL BENJAMIM DE OLIVEIRA

Uma banca de DEFESA de DOUTORADO foi cadastrada pelo programa.
STUDENT : RAPHAEL BENJAMIM DE OLIVEIRA
DATE: 29/05/2024
TIME: 09:00
LOCAL: Auditório do CCET
TITLE:

Influence of deformation on mechanical, electronic and adsorption properties in nanostructures

KEY WORDS:

Two-dimensional materials, heterostructures, adsorption properties, mechanical properties, electronic
properties, nanostructure simulation.

PAGES: 133
BIG AREA: Ciências Exatas e da Terra
AREA: Física
SUMMARY:

Two-dimensional nanostructures are of growing interest in science due to their exceptional mechanical,
electronic, and thermal properties. As theoretical and experimental studies have advanced, analyzing how such
properties can be manipulated, especially by applying strain, has become necessary.
Our work is focused on analyzing how deformation, whether uniaxial or biaxial, affects some properties of
nanostructured materials. We studied materials composed only of carbon, such as graphene, α-graphyne, β-graphyne,
and ɣ-graphyne, and materials composed of two or more types of atoms, such as boron nitride and sheets composed of
carbon, boron, and nitrogen. These analyses are done through computational physics simulations. In the simulations
focused on mechanical properties, we use both classical methods (molecular dynamics) and quantum methods (Density
Functional Theory). In the study of the electronic properties, we used Density Functional Theory (DFT). When
studying the adsorption of gases, we used Monte Carlo simulations in the Grand canonical ensemble.
In this document, we present the results obtained, as well as perspectives for future calculations.

COMMITTEE MEMBERS:
Externo à Instituição - CRISTIANO FRANCISCO WOELLNER - UFPR
Externo à Instituição - DOUGLAS SOARES GALVAO - UNICAMP
Interno - 1060742 - EDIMILSON FÉLIX DA SILVA
Presidente - 2411793 - LEONARDO DANTAS MACHADO
Interno - 1352009 - UMBERTO LAINO FULCO