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Tight binding molecular conductance

In summary, using tight-binding molecular dynamics simulations, we have demonstrated qu ilitative differences in the physical properties of carbon nanotubes and graphitic carbon. Furthermore, we have presented an efficient Green s function formalism for calculating the quantum conductance of SWCNs. Our work reveals that use of full orbital basis set is necessary for realistic ceilculations of quantum conductance of carbon nanotubes. Rirthermore, our approach allows us to use the same Hamiltonian to ceilculate quantum conductivity as well as to perform structural relaxation. [Pg.261]

ANG AO ATA BF CB CF CNDO CPA DBA DOS FL GF HFA LDOS LMTO MO NN TBA VB VCA WSL Anderson-Newns-Grimley atomic orbital average t-matrix approximation Bessel function conduction band continued fraction complete neglect of differential overlap coherent-potential approximation disordered binary alloy density of states Fermi level Green function Flartree-Fock approximation local density of states linear muffin-tin orbital molecular orbital nearest neighbour tight-binding approximation valence band virtual crystal approximation Wannier-Stark ladder... [Pg.225]

We have mentioned that molecular conductors exhibit simple and clear electronic structures where the simple tight-binding method is a good approximation. In most molecular metals, the conduction band originates from only one frontier moleeular orbital (HOMO for donor, LUMO for acceptor). This is because the inter-molecular transfer energy is smaller than energy differences among moleeular orbitals. However, it is possible to locate two bands with different characters near the Fermi level. In some cases, interplay of these two bands provides unique physical properties. The typical example is the (R, R2-DCNQI)2Cu system. [Pg.274]

The molecular arrangement in the crystals of neutral [Ni(tmdt)2] is illustrated in Figure 4.28 the [Ni(tmdt)2] molecules are ideally flat and closely packed. Three-dimensional short S - S contacts develop within the structure. The conductivity at room temperature is 4 x 10 S cm and it shows metallic behaviour (Figure 4.28). The band calculations based on first principle calculations and extended Hiickel tight-binding calculation... [Pg.250]

In the absence of chemical and physical defects, the transport mechanism in both conducting polymers and molecular single crystals results from a delicate interplay between electronic and electron-vibration (phonon) interactions [3]. The origin and physical consequences of such interactions can be understood by simply considering the tight-binding Hamiltonian for noninteracting electrons and phonons ... [Pg.23]


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See also in sourсe #XX -- [ Pg.814 ]




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Molecular conduction

Molecular conductivity

Tight-binding

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