Structural and electronic properties of carbon nanotube-reinforced epoxy resins.
Nanocomposites of cured epoxy resin reinforced by single-walled carbon nanotubes exhibit a plethora of interesting behaviors at the molecular level. We have employed a combination of force-field-based molecular mechanics and first-principles calculations to study the corresponding binding and charge-transfer behavior. The simulation study of various nanotube species and curing agent configurations provides insight into the optimal structures in lieu of interfacial stability. An analysis of charge distributions of the epoxy functionalized semiconducting and metallic tubes reveals distinct level hybridizations. The implications of these results for understanding dispersion mechanism and future nano reinforced composite developments are discussed.
Suggs
Kelvin
K
Department of Physics and Center for Functional Nanoscale Materials, Clark Atlanta University, Atlanta, Georgia 30314, USA.
Wang
Xiao-Qian
XQ
D004853:Epoxy Resins / Q000737:chemistry*; D037742:Nanotubes, Carbon / Q000737:chemistry*; D013816:Thermodynamics
D004853:Epoxy Resins; D037742:Nanotubes, Carbon