Carbon-based nanostructures derived from bilayer graphene with zero thermal expansion behavior

CNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOFAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOLow or zero thermal expansion (ZTE) materials aresuitable for applications requiring low dimensional changes tinder large temperatrire variations. Using density functional theoty calculations and classical molecular dynartrits, simulations, we demonstrate that tailoring the density of covalent carbon-carbon interlayer bonds in bilayer,graphene tunes its thermal expansion coefficient from negative to positive values at room temperature and, most exciting, causes it to exhibit ZTE behavior in a wide range of temperatures.Low or zero thermal expansion (ZTE) materials are suitable for applications requiring low dimensional changes under large temperature variations. Using density functional theory calculations and classical molecular dynamics simulations, we demonstrate that tailoring the density of covalent carbon–carbon interlayer bonds in bilayer graphene tunes its thermal expansion coefficient from negative to positive values at room temperature and, most exciting, causes it to exhibit ZTE behavior in a wide range of temperatures.119301745817465CNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOFAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOCNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOFAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOFAPESP [2012/10106-8, 2013/10036-2]CNPq [449824/2014-4 Chamada MCTI/CNPQ/UNIVERSAL 14/2014]449824/2014-42012/10106-8; 2013/10036-2The authors acknowledge computational support from CESUP/UFRGS. A.R.M. acknowledges grant #449824/2014-4 Chamada MCTI/CNPQ/UNIVERSAL 14/2014. A.F.F. acknowledges grants #2012/10106-8 and #2013/10036-2 from São Paulo Research Foundation (FAPESP) and additional financial support from the Brazilian Agencies CNPq and FAEPEX/UNICAMP