Theoretical study of bidimensional systems

• Grant number: 19/12501-0
• Support type: Regular Research Grants
• Duration: October 01, 2019 - September 30, 2022
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal researcher: Alejandro López Castillo
• Grantee: Alejandro López Castillo
• Home Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil

Abstract

We are studying several molecular systems with potential technological applications. We have started some studies of systems analogous to graphene and its inorganic derivatives, where pairs of C atoms are replaced by B and N atoms and also by B and P. More recently, we have started studies on carbonic structures based on the azulene molecule. These structures are: polymers, 2-D structures, usual and Möbius nanowires, nanotubes, nanotubes, structures decorated and replaced mainly by BN pair. We also intend to study the behavior of graphene and derivatives BN and BP in the presence of charges or ions and to verify if the "graphene" sheet could be curved in the presence of ions or even "wraps" them. We started the work by studying the coronene submitted to an electric field due to two punctual charges. We will use finite graphene models (coronenos and super-benzenes) to study the folding of graphene under electric field due to two charge points located on opposite sides and perpendicular to the plane of the graphene.In general, the methodology is based on DFT level calculations, states with several multiplicities, or more sophisticated (MP2 or CC2), when possible. (AU)

Scientific publications

(10)

(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)

LOPEZ-CASTILLO, ALEJANDRO. On the chemical bond complexity of the H-2(+) in 1-D: The ground-state avoided crossing. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1205, NOV 2021. Web of Science Citations: 0.

LOPEZ-CASTILLO, ALEJANDRO. Chiral symmetry conservation principle. CHIRALITY, v. 34, n. 1 NOV 2021. Web of Science Citations: 0.

COSTA, ALEXANDRE; LOPEZ-CASTILLO, ALEJANDRO. Prediction of azulene-based nanographene-like materials. DIAMOND AND RELATED MATERIALS, v. 112, FEB 2021. Web of Science Citations: 0.

SILVA-DIAS, LEONARDO. BASIC CONCEPTS OF SELF-ORGANIZED PHENOMENA IN CHEMICAL SYSTEMS. Química Nova, v. 44, n. 5, p. 646-654, 2021. Web of Science Citations: 0.

DE SOUZA FILHO, JOSE CANDIDO; LOPEZ-CASTILLO, ALEJANDRO. The role of the diffusion process in bimolecular reactions with neighborhood. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, v. 53, n. 4 NOV 2020. Web of Science Citations: 0.

LOPEZ-CASTILLO, ALEJANDRO. Searching for distinct classes of atomic and molecular states using convergence and separability criteria. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 9 AUG 16 2020. Web of Science Citations: 0.

VIEIRA, LUIZ H.; LOPEZ-CASTILLO, ALEJANDRO; JONES, CHRISTOPHER W.; MARTINS, LEANDRO. Exploring the multifunctionality and accessibility of vanadosilicates to produce acrylic acid in one-pot glycerol oxydehydration. APPLIED CATALYSIS A-GENERAL, v. 602, JUL 25 2020. Web of Science Citations: 0.

SILVA-DIAS, LEONARDO; LOPEZ-CASTILLO, ALEJANDRO. Turing patterns modulation by chemical gradient in isothermal and non-isothermal conditions. Physical Chemistry Chemical Physics, v. 22, n. 14, p. 7507-7515, APR 14 2020. Web of Science Citations: 1.

LOPEZ-CASTILLO, ALEJANDRO. Exact intrinsic half angular momentum from the Schrodinger equation. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 3 FEB 18 2020. Web of Science Citations: 0.

LOPEZ-CASTILLO, ALEJANDRO; MORGON, NELSON H. The Change in the Nature of the Chemical Bond through Hydrogen Tunneling Process in BN-Ethylamine. CHEMISTRYSELECT, v. 4, n. 47, p. 13867-13875, DEC 19 2019. Web of Science Citations: 0.