Related papers: Electronic properties, doping and defects in chlor…
In order to detect the effect of the surface charge discreteness on the properties at the solid-liquid interface, molecular dynamics simulation model taking consideration of the vibration of wall atoms was used to investigate the ion and…
Obtaining ultracold samples of dipolar molecules is a current challenge which requires an accurate knowledge of their electronic properties to guide the ongoing experiments. Alkali hydride molecules have permanent dipole significantly…
The structural evolution and dynamics of silver nanodrops Ag${}_{2896}$ (4.4 nm in diameter) during rapid cooling conditions has been studied by means of molecular dynamics simulations and electronic density of state calculations. The…
Results of a theoretical study of the electronic properties of (Si)Ge and (Ge)Si core/shell nanoparticles, homogeneous SiGe clusters, and Ge$|$Si clusters with an interphase separating the Si and Ge atoms are presented. In general, (Si)Ge…
Crystalline nanoporous molecular networks are assembled on the Ag(111) surface, where the pores confine electrons originating from the surface state of the metal. Depending on the pore sizes and their coupling, an antibonding level is…
We report the effects of variation in length on the electronic structure of CdSe nanorods derived from atomic clusters and passivated by fictitious hydrogen atoms. These nanorods are augmented by attaching gold clusters at both the ends to…
We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…
We present a selection of x-ray and neutron diffraction patterns of spherical (He, Ar), dumbbell- (N2, CO), and chain-like molecules (n-C9H20, n-C19H40) solidified in nanopores of silica glass (mean pore diameter 7nm). These patterns allow…
Thin nanowires of silicon oxide were studied by pseudopotential density functional electronic structure calculations using the generalized gradient approximation. Infinite linear and zigzag Si-O chains were investigated. A wire composed of…
Semiconductor nanocrystals are being used as hosts to trap and manipulate single spins. Spins in nanocrystals can have different properties than their bulk counterparts, owing both to quantum confinement and surface effects. We will show…
Density functional calculations of the electronic structure of the complex hydride NaAlH4 and the reference systems NaH and AlH3 are reported. We find a substantially ionic electronic structure for NaAlH4, which emphasizes the importance of…
The absence of piezoelectricity in silicon makes direct electro-mechanical applications of this mainstream semiconductor impossible. Integrated electrical control of the silicon mechanics, however, would open up new perspectives for on-chip…
Robust control over the carrier type is fundamental for the fabrication of nanocrystal-based optoelectronic devices, such as the p-n homojunction, but effective incorporation of impurities in semiconductor nanocrystals and its…
Transport properties of artificial solids composed of colloidal CdSe nanocrystals (NCs) are studied from 6 K to 250 K, before and after annealing. Annealing results in greatly enhanced dark and photocurrent in NC solids, while transmission…
In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride ions in water droplets. In our approach, we combine a…
Silicon on insulator photonics has offered a versatile platform for the recent development of integrated optomechanical circuits. However, there are some constraints such as the high cost of the wafers and limitation to a single physical…
As transistor features shrink beyond the 2 nm node, studying and designing for atomic scale effects become essential. Being able to combine conventional CMOS with new atomic scale fabrication routes capable of creating 2D patterns of highly…
We report the optical and dielectric properties in hafnium (Hf)-doped lithium niobate (LN) crystals. We investigated samples of congruent composition with various doping concentration varying from 0 to 8 mol%. The clamped and unclamped…
One dimensional nanobeam photonic crystal cavities are fabricated in silicon dioxide with silicon nanocrystals. Quality factors of over 9 x 10^3 are found in experiment, matching theoretical predictions, with mode volumes of 1.5(lambda/n)^3…
Control of dopants in silicon remains the most important approach to tailoring the properties of electronic materials for integrated circuits, with Group V impurities the most important n-type dopants. At the same time, silicon is finding…