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Novel bis(biphenyl)-capped polyynes have been synthesized to investigate themodulation of the electronic and optical properties of sp-hybridizedcarbon-atom wires (CAWs) capped with {\pi}-conjugated $sp^{2}$ endgroups. Ramanand Surface Enhanced Raman spectroscopy (SERS) investigation of these systemsand Density Functional Theory (DFT) calculations reveal structural changes frompolyyne-like with alternating single-triple bonds towards cumulene-like withmore equalized bonds as a consequence of the charge transfer occurring whenwires interact with metallic nanoparticles. While polyynes have semiconductingelectronic properties, a more equalized system tends to a cumulene-likestructure characterized by a nearly metallic behavior. The possibility to drivea semiconductor-to-metal transition has been investigated by systematic DFTcalculations on a series of CAWs capped with different conjugated endgroupsrevealing that the modulation of the structural, electronic and vibrationalproperties of the sp-carbon chain towards the metallic wire cannot be simplyobtained by using extended {\pi}-conjugated $sp^{2}$ carbon endgroups, butrequire a suitable chemical design of the endgroup and control of chargetransfer. These results provide useful guidelines for the design of novel$sp-sp^2$ hybrid carbon nanosystems with tunable properties, wheregraphene-like and polyyne-like domains are closely interconnected. Thecapability to tune the final electronic or optical response of the materialmakes these hybrid $sp-sp^2$ systems appealing for a future all-carbon-basedscience and technology.

Semiconductor-to-metal transition in carbon-atom wires driven by sp2 conjugated endgroups