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首页> 外文期刊>Proceedings of the Institution of Mechanical Engineers, Part N. Journal of Nanoengineering and Nanosystems >Modelling of molecular/nano devices
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Modelling of molecular/nano devices

机译：Modelling of molecular/nano devices

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摘要

A novel approach to the simulation of electron transport properties in nano structures is proposed. The considered system is an open system accelerated by an external electromotive force and dissipating energy through inelastic scattering with a heat bath acting on the charge. Periodic boundary conditions and the density functional theory are used to recast the many-particle problem into a series of single-particle mean-field problems. By explicitly treating the dissipation in the electrodes the proposed method allows the behaviour of system to be followed as a function of the applied electrochemical potential; unlike the situation encountered using scattering approaches based on the Landauer formalism. The self-consistent steady-state solution is obtained and the out-of-equilibrium electron distribution, the electrical characteristics, and the behaviour of the self-consistent potential and the density of states of the system are analysed. The proposed method is used to elucidate the electron transport properties of a molecular wire formed out of di-thiol benzene molecules connected by a bridge of gold atoms with the molecular ensemble then being sandwiched between gold electrodes.

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