相关论文: Quantum confinement in CdSe nanocrystallites

Silicon nanocrystals with diameters between 1 and 3 nm and surfaces passivated by chlorine or a mixture of chlorine and hydrogen were modeled using density functional theory, and their properties compared with those of fully hydrogenated…

We study the simplest possible model of nanocrystal consisting in a simple cubic lattice with a small number of atoms (NA ~ 10-10^3), where each atom is linked to its nearest neighbor by a quantum harmonic potential. Some properties…

The kinetics and thermodynamics of structural transformations under pressure depend strongly on particle size due to the influence of surface free energy. By suitable design of surface structure, composition, and passivation it is possible,…

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…

The curvature effect on the electronic states of a deformed cylindrical conducting surface of variable diameter is theoretically investigated. The quantum confinement of electrons normal to the curved surface results in an effective…

Accurate energy-size dependence of excitonic transitions in semiconductor nanocrystals in the strong confinement regime using classical theoretical approaches such as effective mass approximation, tight binding, or empirical…

We use Metropolis Monte Carlo and umbrella sampling to calculate the free energies of interaction of two methane molecules and their charged derivatives in cylindrical water-filled pores. Confinement strongly alters the interactions between…

For semimetal nanowires with diameters smaller than a few tens of nanometers, a semimetal-to-semiconductor transition is observed as the emergence of an energy band gap resulting from quantum confinement. Quantum confinement in a semimetal…

Thermodynamic properties of confined systems depend on sizes of the confinement domain due to quantum nature of particles. Here we show that shape also enters as a control parameter on thermodynamic state functions. By considering specially…

Alternate contraction and drastic expansion, i.e., `breathing' of electronic subshells, the effects of fusion of two subshells into one subshell and its subsequent fission (splitting) into the original subshells, as well as multiple…

Electronic coupling and hence hybridization of atoms serve as the basis for the rich properties of the endless library of naturally occurring molecules. Colloidal quantum dots (CQDs) manifesting quantum strong confinement, possess atomic…

At low densities, with decreasing temperatures, in symmetric nuclear matter alpha-particles are formed, which eventually give raise to a quantum condensate with four-nucleon alpha-like correlations (quartetting). Starting with a model of…

The electronic properties of hydrogenated, spherical, Si/Ge and Ge/Si core-shell nanocrystals with a diameter ranging from 1.8 to 4.0 nm are studied within Density Functional Theory. Effects induced by quantum confinement and strain on the…

We first develop a descriptor-based representation of atomic environments by devising two local similarity indices defined from an atom-partitioned quantum-chemical descriptor. Then, we employ this representation to explore the size-,…

Semiconductor nanoplatelets possess exceptional optical properties that make them promising candidates for next-generation optoelectronic applications. However, unlike quantum dots where absorption spectroscopy alone can determine both size…

The emergence of quantization at the nanoscale, the quantum size effect (QSE), allows flexible control of matter and is a rich source of advanced functionalities. A QSE-induced transition into an insulating phase in semimetallic nanofilms…

Surface energy is a fundamental property of materials and is particularly important in describing nanomaterials where atoms or molecules at the surface constitute a large fraction of the material. Traditionally, surface energy is considered…

Quantum dot arrays in the form of molecular nanoporous networks are renown for modifying the electronic surface properties through quantum confinement. Here we show that, compared to the pristine surface state, the fundamental energy of the…

We present a versatile setup for investigating the nanofluidic behavior of nanoparticles as a function of the gap distance between two confining surfaces. The setup is designed as an open system which operates with small amounts of…

Finite size effects alter not only the energy levels of small systems, but can also lead to new effective interactions within these systems. Here the problem of low energy quantum scattering by a spherically symmetric short range potential…