263 citations · 2.2k across the 115 of their papers we have counts for
8 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…
Mechanical Deformation of Nanoscale Metal Rods: When size and shape matters
Maureen J. Lagos, Fernando Sato, Douglas S. Galvao +1
Understanding nanomechanical response of materials represents a scientific challenge. Here, we have used in-situ electron microscopy to reveal drastic for the first time changes of…
Structure and Dynamics of Boron Nitride Nanoscrolls
Eric Perim, Douglas S. Galvao
Carbon nanoscrolls (CNSs) are structures formed by rolling up graphene layers into a papyruslike shape. CNNs have been experimentally produced by different groups. Boron nitride na…
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…