相关论文: Electronic Structure and Optical Properties of Sil…

We introduce a general method which allows reconstruction of electronic band structure of nanocrystals from ordinary real-space electronic structure calculations. A comprehensive study of band structure of a realistic nanocrystal is given…

We compare, through first-principles pseudopotential calculations, the structural, electronic and optical properties of different size silicon nanoclusters embedded in a SiO2 crystalline or amorphous matrix, with that of free-standing,…

Electronic and optical properties of silver clusters were calculated using two different \textit{ab initio} approaches: 1) based on all-electron full-potential linearized-augmented plane-wave method and 2) local basis function…

The self-assembly of nanocrystals enables new classes of materials whose properties are controlled by the periodicities of the assembly, as well as by the size, shape and composition of the nanocrystals. While self-assembly of spherical…

We present modeling approaches to explain mechanisms of control of uniformity (narrow distribution) of sizes and shapes in synthesis of nanosize crystals and micron-size colloids. We consider those situations when the nanocrystals are…

The application of nanocrystals as heterogeneous catalysts and plasmonic nanoparticles requires fine control of their shape and chemical composition. A promising idea to achieve synergistic effects is to combine two distinct chemical and/or…

Nanocrystalline bulk materials are desirable for many applications as they combine mechanical strength and specific electronic transport properties. Our bottom up approach starts with tailored nanoparticles. Compaction and thermal treatment…

Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…

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…

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 results of fabrication and characterization of atomic structure of nanocrystalline thin layers of Y2O3 in cubic and monoclinic phases is reported. Experimental data demonstrate crystalline ordering in nanocrystalline films with average…

The fluorescence of silicon clusters is reviewed. Atomic clusters of silicon have been at the focus of research for several decades because of the relevance of size effects for material properties, the importance of silicon in electronics…

The nucleation and structure of silicon nanocrystals formed by different preparation conditions and silicon concentration (28 - 70 area %) have been studied using Transmission Electron Microscopy (TEM), Energy Filtered TEM (EFTEM) and…

We determined the ionic and electronic structure of sodium clusters with even electron numbers and 2 to 59 atoms in axially averaged and three-dimensional density functional calculations. A local, phenomenological pseudopotential that…

We review theoretical explanation of mechanisms of control of uniformity in growth of nanosize particles and colloids. The nanoparticles are synthesized as nanocrystals, by burst nucleation from solution. The colloids are self-assembled by…

We provide a comprehensive account of the optical, electrical and mechanical properties that emerge from the self-assembly of colloidal nanocrystals or atomically precise nanoclusters into crystalline arrays with long-range order. We…

Strain has a crucial effect on the optical and electronic properties of nanostructures. We calculate the atomistic strain distribution in silicon nanocrystals up to a diameter of 3.2 nm embedded in an amorphous silicon dioxide matrix. A…

Rigorous understanding of the self-assembly of colloidal nanocrystals is crucial to the development of tailored nanostructured materials. Despite extensive studies, a mechanistic understanding of self-assembly under non-equilibrium driven…

Controlling the shape and structure of metallic colloids is an important topic. Here, different morphology-structures of colloidal gold particles are investigated with different process parameters in a pulse-based electron-photon and…

Colloidal semiconductor nanocrystals (SCNCs) or, more broadly, colloidal quantum nanostructures constitute outstanding model systems for investigating size and dimensionality effects. Their nanoscale dimensions lead to quantum confinement…