Self-consistent, first principles calculations of the electronic structures of a linear, infinite carbon chain.

Springborg M.

A recently developed method for performing self-consistent parameter-free calculations on the electronic structures of open systems is for the first time applied on infinite, periodic polymers. Linear carbon chains with alternating bond lengths (polyyne) and with equidistant bond lengths (cummulene) are investigated. The results are compared with other calculations on those systems and on graphite and diamond.

Journal of Physics C, 19 4473-82, 1986.

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