Study of the effect of semi-infinite crystalline electrodes on transmission of gold atomic wires using DFT

A comprehensive first-principle study of borophene-based nano gas sensor with gold electrodes

Using density functional theory combined with nonequilibrium Green's function method, the transport properties of borophene-based nano gas sensors with gold electrodes are calculated, and comprehensive understandings regarding the effects of gas molecules, MoS$_2$ substrate and gold electrodes to the transport properties of borophene are made. Results show that borophene-based sensors can be used to detect and distinguish CO, NO, NO$_2$ and NH$_3$ gas molecules, MoS$_2$ substrate leads to a non-linear behavior on the current-voltage characteristic, and gold electrodes provide charges to boroph…

金-硫醇盐分子输运结电导涨落的结构根源

Structural Origins of Conductance Fluctuations in Gold-Thiolate Molecular Transport Junctions

我们报告详细的原子模拟结合高保真度的电导计算，以探测热演化Au-苯-1，4-二硫代苯酚-Au结的电导波动的结构起源。我们比较结构上理想的交界处（电极与平面）的行为，结构上现实的，实验上有代表性的交界处产生的断裂结模拟。在结构上逼真的结中，金属原子的迁移率增强导致电导波动的幅度和起源发生显着变化。与理想结相比，实际结中的波动大2-3倍。此外，在结与高度变形的电极，电导波动主要是从Au的几何形状的变化，在与非变形的电极，其中的电导波动是由分子几何形状的变化占主导地位的结的结果相反。这些结果提供了重要的指导实验开发策略，以控制分子电导的设备应用程序，并调用简化的结构模型的结，以预测其行为的理论家。

Advancement of the Homogeneous Background Method for the Computational Simulation of Electrochemical Interfaces

Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background method (HBM) offers a straightforward approach to charge the electrochemical system within DFT simulations, but it typically requires the specification of the "active" fraction of excess electrons based on a certain choice of the electrode-electrolyte boundary location, which can be difficult in presence of electrode-surface adsorbates or explicit solvent mo…

Phononic heat conductance of gold atomic contacts: Coherent versus incoherent transport

We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate the temperature-dependent dynamical matrix, and the phononic heat conductance is subsequently computed within the Landauer-Büttiker formalism with the help of nonequilibrium Green's function techniques. Tailored to nanostructures, crucial steps of force constant and heat transport calculations are performed directly in real space. As compared to conventional …

金纳米颗粒网络中布尔逻辑功能化的动力学蒙特卡洛方法

A kinetic Monte Carlo Approach for Boolean Logic Functionality in Gold Nanoparticle Networks

本文提出基于动力学蒙特卡洛的纳米颗粒网络仿真工具，通过电极操控电荷转移实现可重构布尔逻辑门，并量化负微分电阻与非线性可分性，揭示系统尺寸、电极数量和布局的影响。