Raman spectroscopy as a tool to investigate the structure and electronic properties of carbon-atom wires

• Alberto Milani,
• Matteo Tommasini,
• Valeria Russo,
• Andrea Li Bassi,
• Andrea Lucotti,
• Franco Cataldo and
• Carlo S. Casari

Beilstein J. Nanotechnol. 2015, 6, 480–491, doi:10.3762/bjnano.6.49

• be interpreted on the basis of the modulation of the ECC mode force constant, driven by the occurrence of increasingly more π-electron delocalization with decreasing BLA. This point has been theoretically demonstrated by means of the Hückel model [29][32][33], which highlights the important role of

When “small” terms matter: Coupled interference features in the transport properties of cross-conjugated molecules

• Gemma C. Solomon,
• Justin P. Bergfield,
• Charles A. Stafford and
• Mark A. Ratner

Beilstein J. Nanotechnol. 2011, 2, 862–871, doi:10.3762/bjnano.2.95

• cross-conjugated molecules appears to be significantly more sensitive to perturbations than those observed in equivalent cyclic systems and this needs to be considered if such supernodes are required for molecular thermoelectric devices. Keywords: gDFTB; Hückel model; many-body effects; molecular

• relevant to transport in the cross-conjugated systems investigated here. Hückel model calculations A simple multisite model Hamiltonian can be constructed by representing each relevant atomic orbital of the molecule by an energy α. Between chemically bonded nearest-neighbor sites there are coupling

• electrode, which we set to 1/2π (eV)−1. This value is chosen to approximately reproduce the broadening seen in gDFTB calculations [9]. The purely imaginary tunneling self-energies are given by and the retarded Green’s function by gDFTB The Hückel model calculations allow us to model the transmission through