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- Universidade de São PauloBR31 papers
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10 papers · 1 filter
Graphene to Graphane: A Theoretical Study
Marcelo Z. S. Flores, Pedro A. S. Autreto, Sergio B. Legoas +1
Graphane is a two-dimensional system consisting of a single layer of fully saturated (sp hybridization) carbon atoms. In an ideal graphane structure C-H bonds exhibit an altern…
Rotational dynamics and polymerization of C in C-cubane crystals: A molecular dynamics study
Vitor R. Coluci, Fernando Sato, Scheila F. Braga +2
We report classical and tight-binding molecular dynamics simulations of the C fullerene and cubane molecular crystal in order to investigate intermolecular dynamics and poly…
Modeling the Auxetic Transition for Carbon Nanotube Sheets
Vitor R. Coluci, Lee J. Hall, Mikhail E. Kozlov +4
A simple model is developed to predict the complex mechanical properties of carbon nanotube sheets (buckypaper) [Hall \textit{et al.}, \textit{Science} \textbf{320} 504 (2008)]. Fa…
Defects in Graphene-Based Twisted Nanoribbons: Structural, Electronic and Optical Properties
Ewerton W. S. Caetano, Valder N. Freire, Sergio G. dos Santos +3
We present some computational simulations of graphene-based nanoribbons with a number of half-twists varying from 0 to 4 and two types of defects obtained by removing a single carb…
Möbius and twisted graphene nanoribbons: stability, geometry and electronic properties
Ewerton W. S. Caetano, Valder N. Freire, Sergio G. dos Santos +2
Results of classical force field geometry optimizations for twisted graphene nanoribbons with a number of twists varying from 0 to 7 (the case =1 corresponds to a half-t…
Graphene Physics in Graphite
Yakov Kopelevich, Pablo Esquinazi
Single layers of carbon dubbed "graphenes", from which graphite is built, have attracted broad interest in the scientific community because of recent exciting experimental results.…