https://www.selleckchem.com/pr....oducts/gsk2126458.ht
Utilizing the linear combination of atomic orbitals in the Slater-Koster approach in combination with the density functional theory band structure data, a new tight-binding Hamiltonian up to the third nearest neighbours for the dimerized trans polyacetylene is proposed. Effects of strain is also considered in Hamiltonian by varying the distance between two successive CH groups along the molecular symmetry axis. Using this new Hamiltonian and exploiting the Green's function method in the framework of the Landauer-Büttiker formalism, t
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