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Heat conduction of a real quasi-one dimensional material, the finite length carbon nanowire (CNW), inserted into the single-walled carbon nanotube (SWNT) has been studied by the molecular dynamical (MD) method, in which both of the longitudinal as well as transverse motions of the chain atoms in the SWNT have been permitted. It is found that the thermal conductivity $kappa $ of the carbon nanowire is very high at room temperature, and diverges more likely with the chain length logarithmically.
The electronic conduction of a novel, three-terminal molecular architecture, analogous to a heterojunction bipolar transistor is studied. In this architecture, two diode arms consisting of donor-acceptor molecular wires fuse through a ring, while a g
The heat flux autocorrelation functions of carbon nanotubes (CNTs) with different radius and lengths is calculated using equilibrium molecular dynamics. The thermal conductance of CNTs is also calculated using the Green-Kubo relation from the linear
We have performed parameter-free calculations of electron transport across a carbon molecular junction consisting of a C$_{60}$ molecule sandwiched between two semi-infinite metallic carbon nanotubes. It is shown that the Landauer conductance of this
Recent air pollution issues have raised significant attention to develop efficient air filters, and one of the most promising candidates is that enabled by nanofibers. We explore here selective molecular capture mechanism for volatile organic compoun
We present a comprehensive study of the properties of the off-resonant conductance spectrum in oligomer nanojunctions between graphitic electrodes. By employing first-principle-based methods and the Landauer approach of quantum transport, we identify