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Abstract
The double-chain boron ribbon should be taken as an element geometric unit for the construction of boron fullerenes and sheets. In this work, a series of B2nC2H2 clusters (n = 2–9) were extensively investigated using the density functional theory and the coupled cluster method. The most stable structures of B2nC2H2 are planar double-chain nanoribbon with lengths from 3.9 to 15.0 A. The adaptive natural density partitioning analyses show that there exist conjugated multi-center π bonds along the nanoribbons. The two-dimensional contour pictures of the nucleus-independent chemical shifts reveal that B2nC2H2 clusters have ribbon aromaticity that fluctuates along the ribbons. This finding will provide new insights on the boron fullerenes and the two-dimensional boron sheets.
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