相关论文: Stability of subnanometer MoS wires under realisti…
The charge transport properties of single superconducting tin nanowires, encapsulated by multiwalled carbon nanotubes have been investigated by multi-probe measurements. The multiwalled carbon nanotube protects the tin nanowire from…
We present a first-principles study of geometrical structure and energetics of hydrogen adsorbed on hexagonal single-walled silicon nanotubes (SiNTs). The adsorption behaviors of hydrogen molecules in SiNTs are investigated. The binding…
We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…
The long-timescale behavior of adsorbed carbon monoxide on the surface of amorphous water ice is studied under dense cloud conditions by means of off-lattice, on-the-fly, kinetic Monte Carlo simula- tions. It is found that the CO mobility…
Superconducting triangular Nb wire networks with high normal-state resistance are fabricated by using a negative tone hydrogen silsesquioxane (HSQ) resist. Robust magnetoresistance oscillations are observed up to high magnetic fields and…
Ab initio simulations are combined with in situ infrared spectroscopy to unveil the molecular transport of H$_2$, CO$_2$, and H$_2$O in the metal organic framework MOF-74-Mg. Our study uncovers---at the atomistic level---the major factors…
Despite its relevance in numerous natural and industrial processes, the solubility of molecular oxygen has never been directly measured in capillary condensed liquid water. In this article, we measure oxygen solubility in liquid water…
Novel physical phenomena emerge in ultra-small sized nanomaterials. We study the limiting small-size-dependent properties of MoS$_{2}$ monolayer rhombic nanoflakes using density-functional theory on structures of size up to…
In this paper we review the theory of silicon nanowires. We focus on nanowires with diameters below 10 nm, where quantum effects become important and the properties diverge significantly from those of bulk silicon. These wires can be…
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms ruling electronic interactions in these systems. In this…
We develop a generalized grand canonical potential for the ballistic nonequilibrium electron distribution in a metal nanowire with a finite applied bias voltage. Coulomb interactions are treated in the self-consistent Hartree approximation,…
This work presents a detailed experimental investigation of the interaction between molecular hydrogen (H$_2$) and monolayer MoS$_2$ field effect transistors (MoS$_2$ FET), aiming for sensing application. The MoS$_2$ FET exhibits a response…
We present and discuss the results of ab initio DFT plane-wave supercell calculations of the atomic and molecular oxygen adsorption and diffusion on the LaMnO3 (001) surface which serves as a model material for a cathode of solid oxide fuel…
We report on simulations and measurements of the optical absorption of silicon nanowires (NWs) versus their diameter. We first address the simulation of the optical absorption based on two different theoretical methods : the first one,…
Nanowires have been considered for a number of applications in nanometrology. In such a context, we have explored the possibility of using ultrathin twisted nanowires as torsion nanobalances to probe forces and torques at molecular level…
In applications involving organic vapour, the performance of high surface area carbons is often challenged by water vapour in the atmosphere. Small angle neutron scattering (SANS), through its ability to distinguish between different…
The formation of highly reactive oxygen species (ROS) on metal oxide surfaces have attracted considerable interest due to their diverse applications. In this work, we have performed densi-ty-functional theory calculations to investigate the…
Gas sensing mechanism of H2S, NH3, NO2 and NO toxic gases on transition metal dichalcogenides based Janus MoSSe monolayers are investigated using the density functional theory. The pristine and defect included MoSSe layers are considered as…
Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO,…
Reversible bipolar nano-switches that can be set and read electronically in a solid-state two-terminal device are very promising for applications. We have performed molecular-dynamics simulations that mimic systems with oxygen vacancies…