相关论文: Nanoparticle networks as chemoselective sensing de…

The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…

The conductivity of carbon nanotube (CNT) networks can be improved markedly by doping with nitric acid. In the present work, CNTs and junctions of CNTs functionalized with NO$_3$ molecules are investigated to understand the microscopic…

We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…

We have performed experiments on single-wall carbon nanotube (SWNT) networks and compared with density-functional theory (DFT) calculations to identify the microscopic origin of the observed sensitivity of the network conductivity to…

Reversible opto-mechanical molecular switch based on a single azobenzene molecule suspended via thiolate links between realistic models of gold tips is investigated. Using a combination of the transfer matrix technique and density…

Transparent and conductive films (TCFs) are of great technological importance. The high transmittance, electrical conductivity and mechanical strength make single-walled carbon nanotubes (SWCNTs) a good candidate for their raw material.…

Nanobundle network transistors (NBTs) have emerged as a viable, higher performance alternative to poly-silicon and organic transistors with possible applications in macroelectronic displays, chemical/biological sensors, and photovoltaics. A…

We investigated the vapour sensing properties of different graphene-gold hybrid nanostructures. We observed the shifts in the optical spectra near the local surface plasmon resonance of the gold nanoparticles by changing the concentration…

Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…

Ab-initio quantum transport calculations show that short NiO chains suspended in Ni nanocontacts present a very strong spin-polarization of the conductance. The generalized gradient approximation we use here predicts a similiar polarization…

Cluster-assembled metallic films show interesting electrical properties, both in the near-to-percolation regime, when deposited clusters do not form a complete layer yet, and when the film thickness is well above the electrical percolation…

We investigate electrical conduction through individual oligopeptide molecules thiol-bonded between gold nanocontacts using ab initio and semi-empirical techniques. Our theory explains for the first time these molecules' experimentally…

Semiconductor nanostructures hold great promise for high-efficiency waste heat recovery exploiting thermoelectric energy conversion, a technological breakthrough that could significantly contribute to providing environmentally friendly…

We study linear electron transport through a molecular wire sandwiched between nanotube leads. We show that the presence of such electrodes strongly influences the calculated conductance. We find that depending on the quality and geometry…

We have developed the combination of an etching and deposition technique that enables the fabrication of locally gated graphene nanostructures of arbitrary design. Employing this method, we have fabricated graphene nanoconstrictions with…

We present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…

Despite its fundamental importance for nano physics and chemistry and potential device applications, the relationship between atomic structure and electronic transport in molecular nanostructures is not well understood. Thus the…

Atomically precise graphene nanoribbons (GNRs) have emerged as promising candidates for nanoelectronic applications due to their widely tunable energy band gaps resulting from lateral quantum confinement and edge effects. Here we report on…

Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…

In this paper, we investigate the Internet of Bio-Nano Things (IoBNT) which relates to networks formed by molecular communications. By providing a means of communication through the ubiquitously connected blood vessels (arteries, veins, and…