Abstract
sp-Hybridized carbon atomic wires are appealing systems with large property tunability. In particular, their electronic properties are intimately related to length, structure, and type of functional end-groups as well as to other effects such as the intermolecular charge transfer with metal nanoparticles. Here, by a combined Raman, Surface Enhanced Raman Scattering (SERS) investigation and first principles calculations of different N,N-dimethylanilino-terminated polyynes, we suggest that, upon charge transfer interaction with silver nanoparticles, the function of sp-carbon atomic wire can change from electron donor to electron acceptor by increasing the wire length. In addition, the insertion into the wire of a strong electrophilic group (1,1,4,4-tetracyanobuta-1,3-diene-2,3-diyl) changes the electron-accepting molecular regions involved in this intermolecular charge transfer. Our results indicate that carbon atomic wires could display a tunable charge transfer between the sp-wire and the metal, and hold promise as active materials in organic optoelectronics and photovoltaics.
Highlights
IntroductionCasari 1 sp-Hybridized carbon atomic wires are appealing systems with large property tunability
The three investigated systems consist of polyyne-like carbon-atom wires with one to four acetylenic units (i.e. 2 to 8 sp-carbon atoms) terminated by N,N-dimethylanilino (DMA) groups and a system with a single 1,1,4,4-tetracyanobuta-1,3-diene-2,3-diyl (TCBD) group perpendicular to the sp-wire, composed by three acetylenic units (i.e. 6 sp-carbon atoms) and DMA end groups[26,34]
N,N-dimethylanilino-terminated polyynes have been used as model systems to investigate intermolecular charge transfer phenomena on silver surface by means of Raman/Surface Enhanced Raman Scattering (SERS) experiments and density functional theory (DFT) calculations
Summary
Casari 1 sp-Hybridized carbon atomic wires are appealing systems with large property tunability Their electronic properties are intimately related to length, structure, and type of functional end-groups as well as to other effects such as the intermolecular charge transfer with metal nanoparticles. Carbyne attracts interest as a new carbon allotrope[3,4,5,6] and for its predicted fascinating properties, such as exceptional mechanical stiffness, electron mobility, thermal conduction, as well as peculiar strain induced metal-to-insulator transition, ballistic transport, and nonlinear optical properties, as recently pointed out by a number of works[7,8,9,10,11,12,13,14,15,16] Most of these properties are a direct consequence of the π-electron conjugation resulting from the linear configuration and the hybridization state.
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