Coupling effect and charge redistribution of cyclo[18]carbons and cyclocarbon oxides on NaCl surface
Abstract
The electronic structure, energy barrier and charge redistribution of cyclo[18]carbon and cyclocarbon oxides (C20O2(C20O2, C22O4, C24O6) on NaCl(001) surface were computationally studied by using MOPAC. The HOMO electronics are mainly distributed at the inner and outer circumferential half circle of the cyclo[18]carbon along triple C–C bonds. However, the LUMO electronics are distributed at above and below surfaces of the cyclo[18]carbon circle along single C–C bonds. The energy barrier is different along different direction. The energy barrier of cyclo[18]carbon on the NaCl surface is the smallest (0.23 eV/per atom). When the cyclo[18]carbon and cyclo[18]carbon oxides molecular are put on the NaCl surface, they show different amounts of positive charge, no longer neutral.
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