相关论文: Theoretical study of hydrogen microstructure in mo…

Recent experiments on hydrogenated amorphous silicon using infrared absorption spectroscopy have indicated the presence of mono- and divacancy in samples for concentration of up to 14\% hydrogen. Motivated by this observation, we study the…

This paper presents a large-scale $ab$ $initio$ simulation study of amorphous silicon hydride ($a$-Si$_{\text{1-x}}$H$_{\text{x}}$) with an emphasis on the structure and properties of the material across a range of hydrogen concentration by…

We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22…

The nanostructure of hydrogenated amorphous silicon (a Si:H) is studied by a combination of small-angle X-ray (SAXS) and neutron scattering (SANS) with a spatial resolution of 0.8 nm. The a-Si:H materials were deposited using a range of…

Dynamic nuclear polarization (DNP) enhanced nuclear magnetic resonance (NMR) offers a promising route to studying local atomic environments at the surface of both crystalline and amorphous materials. We take advantage of unpaired electrons…

We use dynamic nuclear polarization (DNP) enhanced nuclear magnetic resonance (NMR) at liquid helium temperatures to directly detect hydrogen attached to the surface of silicon microparticles. The proton NMR spectrum from a dry sample of…

We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…

The experimental study of hydrogen bonds and their symmetrisation under extreme conditions is predominantly driven by diffraction methods, despite challenges of localising or probing the hydrogen subsystems directly. Until recently, H-bond…

This paper presents an $ab$ $initio$ study of hydrogen dynamics inside nanometer-size voids in $a$-Si within the framework of the density-functional theory for a varying hydrogen load of 10 to 30 H atoms/void at the low and high temperature…

Conclusive crystal structure determination of the high pressure phases of hydrogen remains elusive due to lack of core electrons and vanishing wave vectors, rendering standard high-pressure experimental methods moot. Ab-initio DFT…

Observations of intergalactic neutral hydrogen can provide a wealth of information about structure and galaxy formation, potentially tracing accretion and feedback processes on Mpc scales. Below a column density of NHI ~ 10^19 cm-2, the…

An electron diffraction technique is used to study the structure of clusters formed in an isentropically expanding supersonic argon jet. The formation of the hcp phase with increasing cluster size is reliably detected for the first time.…

Hyperpolarized 3He is used to nondestructively probe by NMR the structure of custom-made and commercial silica aerogels (97% and 98.5% porous). Large spin-echo signals are obtained at room temperature and very low magnetic field (2mT) even…

We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…

The silicon-hydrogen system is of key interest for solar-cell devices, including both crystalline and amorphous modifications. Elemental amorphous Si is now well understood, but the atomic-scale effects of hydrogenating the silicon matrix…

We compare the mass and internal distribution of atomic hydrogen (HI) in 2200 present-day central galaxies with M_star > 10^10 M_Sun from the 100 Mpc EAGLE Reference simulation to observational data. Atomic hydrogen fractions are corrected…

Amorphous hydrogenated silicon (a-Si:H) is an important material for surface defect passivation of photovoltaic silicon (Si) wafers in order to reduce their recombination losses. The material is however unstable with regards to hydrogen (H)…

Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…

One-dimensional NMR spectroscopy is one of the most widely used techniques for the characterization of organic compounds and natural products. For molecules with up to 36 non-hydrogen atoms, the number of possible structures has been…

We report a collection of lowest-energy structures of hydrocarbon molecules C_{m}H_{n} (m=1-18; n=0-2m+2). The structures are examined within a wide hydrogen chemical potential range. The genetic algorithm combined with Brenner's empirical…