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Dynamics of formation, electronic and structural properties of graphene and similar compounds


This proposal aims to enablethe installation of a computational structure which is suitable for development and testingof computer codes and atomistic simulations of nanoscopic systems to bedeveloped at the Physics Department of Unesp in Rio Claro. I intend to continue a study of Nanoscopic Systems that began during a post-doctoral stage occurred betweenAugust/2010 and July/2011 with the group of Professor Douglas Galvãoin IFGW / Unicamp. In the proposed study, it will be investigated the dynamics of the formation, mechanical propertiesand electronic structure of molecular systems containing largenumber of atoms. Structures derived from graphene will be analyzed, with special interest in applications for nanotechnology. For this study, we use well-established tools, such asDensity Functional Theory and Classical Molecular Dynamics methods. Reactive classic force fields like REAXFF will be of major importance in this study, primarilyin calculations of mechanical and tribological properties of graphene, graphane, fluorographene and similar structures. (AU)

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Scientific publications (6)
(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)
PERIM, E.; AUTRETO, P. A. S.; PAUPITZ, R.; GALVAO, D. S.. Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes. Physical Chemistry Chemical Physics, v. 15, n. 44, p. 19147-19150, . (13/08293-7, 11/17253-3)
PERIM, E.; PAUPITZ, R.; AUTRETO, P. A. S.; GALVAO, D. S.. Inorganic Graphenylene: A Porous Two-Dimensional Material With Tunable Band Gap. Journal of Physical Chemistry C, v. 118, n. 41, p. 23670-23674, . (13/08293-7, 11/17253-3)
PERIM, E.; PAUPITZ, R.; BOTARI, T.; GALVAO, D. S.. One-dimensional silicon and germanium nanostructures with no carbon analogues. Physical Chemistry Chemical Physics, v. 16, n. 44, p. 24570-24574, . (13/08293-7, 11/17253-3)
CANO-MARQUEZ, ABRAHAM G.; SCHMIDT, WESLLER G.; RIBEIRO-SOARES, JENAINA; CANCADO, LUIZ GUSTAVO; RODRIGUES, WAGNER N.; SANTOS, ADELINA P.; FURTADO, CLASCIDIA A.; AUTRETO, PEDRO A. S.; PAUPITZ, RICARDO; GALVAO, DOUGLAS S.; et al. Enhanced Mechanical Stability of Gold Nanotips through Carbon Nanocone Encapsulation. SCIENTIFIC REPORTS, v. 5, . (13/08293-7, 11/17253-3, 13/09536-0)
EDSON JOSÉ VASQUES; PAULO MENEGASSO; MARIANO DE SOUZA. Explorando a conexão entre a mecânica dos fluidos e a teoria cinética. Revista Brasileira de Ensino de Física, v. 38, n. 1, . (11/17253-3, 11/22050-4)
PAUPITZ, R.; AUTRETO, P. A. S.; LEGOAS, S. B.; SRINIVASAN, S. GOVERAPET; VAN DUIN, A. C. T.; GALVAO, D. S.. Graphene to fluorographene and fluorographane: a theoretical study. Nanotechnology, v. 24, n. 3, . (11/17253-3)

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