Abstract
This chapter showcases selected illustrations of various manifestations of nanoscale and molecular electronic effects as investigated by quantum mechanical methods. The examples include results demonstrating (1) how graphitic nanoribbons can be assembled into multiterminal networks and the influence on electron transport; (2) how the position of a single embedded molecule can be modified to change the overall conduction state of a nanowire; (3) how carbon nanotubes can be assembled into complex covalent arrays and how these can be obtained experimentally; (4) how quantum interference can be understood as emerging from the presence of multiple levels of confinements in carbon nanorings; (5) how new functionality emerges at the nanoscale due to the interplay of magnetic, electronic, and structural properties of individual graphitic nanoribbons assembled into wiggle-like structures; and (6) how quantum chemical modeling can lead to the design of electrodes with enhanced interfaces for molecular coupling.
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Acknowledgements
VM and BGS acknowledge the support from the Center for Nanophase Materials Sciences (CNMS), sponsored at ORNL by the Scientific User Facilities Division, Office of Basic Energy Sciences, US DOE. VM is also supported by New York State under NYSTAR contract C080117. Some of the original computations used resources of the Oak Ridge Leadership Computing Facility and the NCCS. ECG acknowledges support from Brazilian agencies CAPES (process 0327-10-7) and CNPq (process 140887/2008-3).
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Meunier, V., Girão, E.C., Sumpter, B.G. (2013). Modeling and Simulation of Electron Transport at the Nanoscale: Illustrations in Low-Dimensional Carbon Nanostructures. In: Lorente, N., Joachim, C. (eds) Architecture and Design of Molecule Logic Gates and Atom Circuits. Advances in Atom and Single Molecule Machines. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-33137-4_10
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