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AbstractTheoretical calculations are presented on a new hypothetical 3,4-connected carbon net (called squaroglitter) incorporating 1,4 cyclohexadiene units. The structure has tetragonal space group P4/mmm (No. 123) symmetry. The optimized geometry shows normal distances, except for some elongated bonds in the cyclobutane ring substructures in the network. Squaroglitter has an indirect bandgap of about 1.0 eV. The hypothetical lattice, whose density is close to graphite, is more stable than other 3,4-connected carbon nets. A relationship to a (4,4)nanotube is explored, as is a potential threading of the lattice with metal needles. © 2013 American Chemical Society.
CitationPrasad DLVK, Gerovac NM, Bucknum MJ, Hoffmann R (2013) Squaroglitter: A 3,4-Connected Carbon Net. Journal of Chemical Theory and Computation 9: 3855–3859. Available: http://dx.doi.org/10.1021/ct4004367.
SponsorsOur work at Cornell was supported by the National Science Foundation, through research grant CHE-0910623 and Efree (an Energy Frontier Research Center funded by the Department of Energy (Award Number DESC0001057 at Cornell). We acknowledge the computational resources provided by Efree, by the XSEDE network (provided by the National Center for Supercomputer Applications through Grant TG-DMR060055N), KAUST (King Abdullah University of Science and Technology) supercomputing laboratory, and by Cornell’s NanoScale Facility (supported by the National Science Foundation through Grant ECS-0335765).
PublisherAmerican Chemical Society (ACS)
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