Following an explosion of studies of silicon as a negative electrode for Li-ion batteries, the anomalous volumetric changes and fracture of lithiated single Si particles have attracted significant attention in various fields, including mechanics. However, in real batteries, lithiation occurs simultaneously in clusters of Si in a confined medium. Hence, understanding how the individual Si struct...

The formation mechanisms of Ag- and Au-ordered structures on single-crystal silicon (Si) (111) and Si (110) surfaces were researched using high-resolution scanning tunneling microscopy method. It was shown that different patterns of self-assembled nanostructures with very precise and regular geometric shapes can be produced by controlling process parameters of thermal metal spraying on the subs...

This work is designed to focus on the glassy network analysis and visualizing cluster subnets formation, rich set of bond-, edge- face-sharing linkages. The correlation between degree polymerization linkages forming apparently indicated. distribution SiOx clusters computed determine characteristic Mg-rich region. BOs, NBOs FOs also are investigated prove behavior Mg2+ incorporating into -Si-O- ...

We are given n data points x1, . . . , xn and some way to compute similarities between them, call si,j the similarity between the n points. Assume that the similarity function is symmetric, so si,j = sj,i. For the purposes of this lecture let us just consider the simplified clustering problem where we would like to split the dataset into two clusters. We would like to find a subset S ⊂ [n] of s...

The thermochemical properties for selected hydrogenated silicon clusters (Si(x)H(y), x = 3-13, y = 0-18) were calculated using quantum chemical calculations and statistical thermodynamics. Standard enthalpy of formation at 298 K and standard entropy and constant pressure heat capacity at various temperatures, i.e., 298-6000 K, were calculated for 162 hydrogenated silicon clusters using G3//B3LY...

The LaFe(13)-(x)Si(x) (1.0 < or = x < or = 5.0) series is studied experimentally and theoretically to gain possible understanding for the relationships among geometrical structure, chemical composition, magnetic behavior, and physical properties as related to the magnetocaloric effect in these compounds. As the Si concentration increases, LaFe(13)-(x)Si(x) exhibits a structural transformation f...

This retrospective population-based study was conducted to analyze spatial patterns of tuberculosis (TB) incidence in Si Sa Ket province, Thailand. TB notification data from 2004 to 2008 collected from TB clinics throughout the province was used along with population data to reveal a descriptive epidemiology of TB incidences. Global clustering patterns of the occurrence were assessed by using g...

Three different clusters, Si9H12 , Si15H16 , and Si21H20 , are used in density-functional theory calculations in conjunction with ab initio pseudopotentials to study how the energetics of H2 dissociative adsorption on and associative desorption from Si~001! depends on the cluster size. The results are compared to five-layer slab calculations using the same pseudopotentials and high quality plan...

A comprehensive study of the interaction of transition metal clusters with B, C, N, O, and Si reveal novel structure and properties: Co12C6, Mn12C6, and Mn24C18 clusters form stable ferromagnetic hollow cages with total magnetic moments of 14 μB, 38 μB, and 70 μB, respectively. Replacement of C with B, N, O, or Si has significant impact on their structure and magnetic properties. For example, M...

The production of fuels from sunlight represents one of the main challenges in the development of a sustainable energy system. Hydrogen is the simplest fuel to produce and although platinum and other noble metals are efficient catalysts for photoelectrochemical hydrogen evolution, earth-abundant alternatives are needed for large-scale use. We show that bioinspired molecular clusters based on mo...