Kelvin Suggs

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The electronic characteristics of a planar covalent organic framework (COF) on graphene are investigated by means of dispersion-corrected density functional theory. The aromatic central molecule of the COF acts as an electron donor to graphene, while the linker of the COF acts as an electron acceptor. The concerted interaction between the filled orbitals of(More)
We have studied the electronic characteristics of chemically modified single-walled carbon nanotubes by oxygen doping using first-principles density-functional calculations. The oxygen doping, a controlled [2 + 1] cycloaddition scheme, is shown to modify the π-conjugation and impact on the near-infrared band gaps. The implications of tailoring the(More)
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(More)
Graphene's adhesive properties owing to inherent van der Waals interactions become increasingly relevant in the nanoscale regime. Polymer self-assembly via graphene-mediated noncovalent interactions offers a powerful tool for the creation of anisotropic nanopatterned systems. Here, we report the supramolecular self-assembly of biofunctional-modified(More)
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