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

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)

Articles published in Agência FAPESP Newsletter about the research grant:
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VEICULO: TITULO (DATA)
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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)
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, . (15/50018-9, 14/24155-6)
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, . (14/25734-0, 14/24155-6, 10/18743-1, 14/23714-1)
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, . (14/14470-1, 14/25734-0, 14/24155-6, 12/11857-7)
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, p. 9-pg., . (15/50018-9, 14/24155-6)
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. 5-pg., . (14/24155-6)
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, . (14/24155-6)
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, . (15/50018-9, 14/24155-6)
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, . (15/50018-9, 14/24155-6)
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, . (14/25734-0, 15/50018-9, 14/24155-6)
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, . (14/24155-6, 11/07623-8, 12/50666-2)