Study of electronic states in polycyclic aromatic hydrocarbons and their properties as models of electronic graphene structures

• Grant number: 14/24155-6
• Support type: Regular Research Grants
• Duration: March 01, 2015 - February 28, 2017
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal researcher: Francisco Bolivar Correto Machado
• Grantee: Francisco Bolivar Correto Machado
• Home Institution: Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil
• Associated grant(s): 15/50018-9 - High-level quantum chemical investigations of defect structures in model graphene systems, AP.R SPRINT

Abstract

The present research project is to investigate structures, excited states, stability of polycyclic aromatic hydrocarbons (PAHs), and their electronic and magnetic properties as models of graphene structures, specifically with defects. We focused our studies on the characterization of the electron structure of graphene representative systems with vacancies, or doped with other atoms such as nitrogen and/or boron, or with transition metals. Specifically, methods of computational quantum chemistry will be used to: a) study of electronic states, structures and magnetic properties of graphene prototypes; b) study of electronic states, structures and magnetic properties of graphene prototypes with defects per vacancy; c) study of electronic states, structures and magnetic properties of graphene prototypes with defects by replacement; d) Study of excited states in polyacenes. (AU)

Scientific publications

(8)

(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)

BETTANIN, FERNANDA; FERRAO, LUIZ F. A.; PINHEIRO, JR., MAX; AQUINO, ADELIA J. A.; LISCHKA, HANS; MACHADO, FRANCISCO B. C.; NACHTIGALLOVA, DANA. Singlet L-a and L-b Bands for N-Acenes (N=2-7): A CASSCF/CASPT2 Study. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 13, n. 9, p. 4297-4306, SEP 2017. Web of Science Citations: 9.

PINHEIRO, JR., MAX; FERRAO, LUIZ F. A.; BETTANIN, FERNANDA; AQUINO, ADELIA J. A.; MACHADO, FRANCISCO B. C.; LISCHKA, HANS. How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen. Physical Chemistry Chemical Physics, v. 19, n. 29, p. 19225-19233, AUG 7 2017. Web of Science Citations: 6.

CARDOSO, DANIELY V. V.; CUNHA, LEONARDO A.; SPADA, RENE F. K.; PETTY, COREY A.; FERRAO, LUIZ F. A.; ROBERTO-NETO, ORLANDO; MACHADO, FRANCISCO B. C. Thermochemical and Kinetics of CH3SH + H Reactions: The Sensitivity of Coupling the Low and High-Level Methodologies. Journal of Physical Chemistry A, v. 121, n. 2, p. 419-428, JAN 19 2017. Web of Science Citations: 5.

NIEMAN, REED; DAS, ANITA; AQUINO, ADELIA J. A.; AMORIM, RODRIGO G.; MACHADO, FRANCISCO B. C.; LISCHKA, HANS. Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen. Chemical Physics, v. 482, n. SI, p. 346-354, JAN 12 2017. Web of Science Citations: 5.

VICHIETTI, R. M.; SPADA, R. F. K.; DA SILVA, A. B. F.; MACHADO, F. B. C.; HAIDUKE, R. L. A. THE H-2 + CO <-> H2CO REACTION: RATE CONSTANTS AND RELEVANCE TO HOT AND DENSE ASTROPHYSICAL MEDIA. ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES, v. 225, n. 1 JUL 2016. Web of Science Citations: 2.

PELEGRINI, MARINA; PARREIRA, RENATO L. T.; FERRAO, LUIZ F. A.; CARAMORI, GIOVANNI F.; ORTOLAN, ALEXANDRE O.; DA SILVA, EDER H.; ROBERTO-NETO, ORLANDO; ROCCO, JOSE A. F. F.; MACHADO, FRANCISCO B. C. Hydrazine decomposition on a small platinum cluster: the role of N2H5 intermediate. THEORETICAL CHEMISTRY ACCOUNTS, v. 135, n. 3 FEB 19 2016. Web of Science Citations: 3.

SPADA, RENE F. K.; FERRAO, LUIZ F. A.; ROBERTO-NETO, ORLANDO; LISCHKA, HANS; MACHADO, FRANCISCO B. C. Thermochemical and Kinetics of Hydrazine Dehydrogenation by an Oxygen Atom in Hydrazine-Rich Systems: A Dimer Model. Journal of Physical Chemistry A, v. 119, n. 51, p. 12607-12614, DEC 24 2015. Web of Science Citations: 2.

MOURA, SILIO LIMA; DOS SANTOS JUNIOR, JOSE RIBEIRO; CORRETO MACHADO, FRANCISCO BOLIVAR; KAWACHI, ELIZABETE YOSHIE; DE ARAUJO FERRAO, LUIZ FERNANDO. Conductive organic polymers: An electrochemical route for the polymerization of dapsone. Journal of Electroanalytical Chemistry, v. 757, p. 230-234, NOV 15 2015. Web of Science Citations: 3.