Carbon nanowire as an information channel


Information transfer characteristics of a one dimensional nanowire of carbon chain, with alternating single and triple bonds, were investigated. This network of chemical bonds provides channels for the electron delocalization throughout the whole system. It generates the associated flow of the entropy/information contained in the electron probability distributions. The conditional two-electron probability function, which defines the electron localization function (ELF) of Becke and Edgecombe in the Kohn-Sham equations of density functional theory (DFT), is interpreted as the Fisher information contained in the electron distribution. MO wavefunctions of the selected nanowire have been obtained from the DFT calculations using the standard Gaussian 98 package, with basis set expansion of Gaussian type orbitals. The associated ELFs were calculated using the TOPMOD software and a topological analysis of ELF was also presented. Information theoretic interpretation of ELF demonstrated that the smaller the probability of finding a second spin-like electron near the reference point at r the more highly localized is the reference electron. Therefore, there is an overall "inverse" relationship between this conditional probability, proportional to the negative of the Fisher information in molecular orbital (MO) resolution, and a realistic measure of the electron localization.