相关论文: Hydrogen adsorption on hexagonal silicon nanotubes
The high-bias electrical transport properties of suspended metallic single-walled carbon nanotubes (SWNTs) are investigated at various temperatures in vacuum, in various gases and when coated with molecular solids. It is revealed that…
This paper is the first one of a series of two articles in which we revisit the optical properties of single-walled carbon nanotubes (SWNT). Produced by rolling up a graphene sheet, SWNT owe their intriguing properties to their cylindrical…
Molecular beam experiments that use low-temperature bolometers as (energy-) detectors are well suited to the study of physisorption and recombination of hydrogen on low-temperature surfaces. Experiments where this technique is combined with…
Single-walled carbon nanotubes (SWNTs) are typically long (>100 nm) and have been well established as novel quasi one-dimensional systems with interesting electrical, mechanical, and optical properties. Here, quasi zero-dimensional SWNTs…
In this work, we studied the hydrogen adsorption-desorption properties and storage capacities of Ti functionalized [2,2,2]paracyclophane (PCP222) using density functional theory and molecular dynamic simulation. The Ti atom was bonded…
The interaction strength of molecular hydrogen and water to carbon nanomaterials is relevant to, among many applications, hydrogen storage, water treatment, and water flow. However, accurate interaction energies for hydrogen and water with…
Single atomic adsorbates on ultrathin insulating films provide a promising route toward bottom-up quantum architectures based on atomically identical yet individually addressable spin qubits on solid surfaces. A key challenge in engineering…
The network connectivity in liquid water is revised in terms of electronic signatures of hydrogen bonds (HBs) instead of geometric criteria, in view of recent X-ray absorption studies. The analysis is based on ab initio molecular-dynamics…
Layered transition metal trichalcogenides MPX$_3$ (M: transition metal; X: S, Se) demonstrate a wide spectrum of properties and are widely proposed as effective materials for the water splitting reactions. Among these materials, NiPX$_3$…
Carbon nanotubes (CNTs) have attracted increasing attention because of their unique structural, mechanical, and electronic properties. Surface chemistry modifications are also useful and critical to manipulate the adsorptive properties of…
We present a first-principles study of the atomic hydrogen adsorption onto the Be(10\={1}0) thin film. There are two types of Be(10\={1}0) surfaces according to the interlayer spacing between the surface and its nearest-neighbor layer. We…
We present results for the optical absorption spectra of small-diameter single-wall carbon and boron nitride nanotubes obtained by {\it ab initio} calculations in the framework of time-dependent density functional theory. We compare the…
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…
Hexagonal boron nitride is widely used as a substrate for two-dimensional materials in both electronic and photonic devices. Here, we demonstrate that two-dimensional hexagonal boron nitride is also an ideal substrate for one-dimensional…
Silicon is one of the most promising anode materials for Lithium-ion batteries. Silicon endures volume changes upon cycling, which leads to subsequent pulverization and capacity fading. These drawbacks lead to a poor lifespan and hamper the…
The relaxed geometries and electronic properties of the hydrogenated phases of the Si(111)-7$\times$7 surface are studied using first-principles molecular dynamics. A monohydride phase, with one H per dangling bond adsorbed on the bare…
We present the first scanning tunneling microscopy (STM) images of hydrogenic acceptor wave functions in silicon. These acceptor states appear as square ring-like features in STM images and originate from near-surface defects introduced by…
In hydrogenated amorphous silicon oxide (a-SiO:H) films, incorporation of oxygen enhances optical gap due to a large number of St-O-Si bond formation, which lies deep into valence band states. An induction effect of this Si-O on other bonds…
The effect of hydrogen adsorption on the magnetic properties of an Fe$_3$ cluster immersed in a Cu(111) surface has been calculated using densifty functional theory and the results used to parametrize an Alexander-Anderson model which takes…
We review quantum Monte Carlo results on energetic and structure properties of quantum fluids adsorbed in a bundle of carbon nanotubes. Using realistic interatomic interactions the different adsorption sites that a bundle offer are…