Theoretical study of bidimensional systems

• Grant number: 19/12501-0
• Support Opportunities: Regular Research Grants
• Start date: October 01, 2019
• End date: September 30, 2022
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Alejandro López Castillo
• Grantee: Alejandro López Castillo
• Host 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

(15)

(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; 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. (19/12501-0)

BORGES, LAIS REIS; BRAGA, ADRIANO H.; ZANCHET, DANIELA; GALLO, JEAN MARCEL R.; BUENO, JOSE MARIA C.. CeO2/Pt/Al2O3 catalysts for the WGS reaction: Improving understanding of the Pt-O-Ce-Ox interface as an active site. APPLIED CATALYSIS B-ENVIRONMENTAL, v. 325, p. 12-pg., 2023-01-12. (18/01258-5, 19/12501-0, 16/02128-2)

LOPEZ-CASTILLO, ALEJANDRO. Chiral symmetry conservation principle. CHIRALITY, v. 34, n. 1, NOV 2021. (19/12501-0)

SILVA-DIAS, LEONARDO; LOPEZ-CASTILLO, ALEJANDRO. Morphogenesis in Synthetic Chemical Cells. Journal of Physical Chemistry Letters, v. 13, n. 1, p. 6-pg., 2022-01-06. (19/12501-0, 19/23205-3)

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. (19/12501-0)

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. (19/12501-0)

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. (18/01258-5, 17/00860-0, 19/12501-0, 19/17156-0, 14/20116-6)

COSTA, ALEXANDRE; LOPEZ-CASTILLO, ALEJANDRO. Prediction of azulene-based nanographene-like materials. DIAMOND AND RELATED MATERIALS, v. 112, FEB 2021. (19/12501-0)

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. (19/12501-0, 18/01258-5)

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. (19/23205-3, 19/12501-0)

SILVA-DIAS, LEONARDO. Basic concepts of self-organized phenomena in chemical systems. Química Nova, v. 44, n. 5, p. 646-654, 2021. (19/12501-0, 19/23205-3)

LOPEZ-CASTILLO, ALEJANDRO. Exact intrinsic half angular momentum from the Schrodinger equation. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 3, FEB 18 2020. (19/12501-0)

ANDRADE, LUANA S.; LIMA, HERICH H. L. B.; SILVA, CLEISER T. P.; AMORIM, WANDSON L. N.; POCO, JOAO G. R.; LOPEZ-CASTILLO, ALEJANDRO; KIRILLOVA, MARINA, V; CARVALHO, WAGNER A.; KIRILLOV, ALEXANDER M.; MANDELLI, DALMO. Metal-organic frameworks as catalysts and biocatalysts for methane oxidation: The current state of the art. Coordination Chemistry Reviews, v. 481, p. 23-pg., 2023-02-09. (18/01258-5, 21/12342-0, 21/09775-1, 19/12501-0)

LOPEZ-CASTILLO, ALEJANDRO. Electronic and structural behavior of graphene and azulphene nanoflakes under the influence of two-point charges. DIAMOND AND RELATED MATERIALS, v. 139, p. 15-pg., 2023-08-24. (19/12501-0)

FLAUZINO, EDGARD; LOPEZ-CASTILLO, ALEJANDRO. Hydrogen Atom Second Solution: Physical and Chemical Interpretations. INTERNATIONAL JOURNAL OF THEORETICAL PHYSICS, v. 62, n. 4, p. 17-pg., 2023-04-03. (19/12501-0)