The electronic structure and especially the band gap of Sin clusters (n = 3–45 atoms) is studied by photoelectron spectroscopy. Contrary to expectations of quantum conf nement, almost all clusters studied here have a band gap smaller than that of crystalline Si or even display a continuous (metallic) density of states. We attribute this to covalent bond formation analogous to the reconstruction...

Using ab initio methods, we have investigated the structures and stabilities of Si(N) clusters (N ≤ 24) on Ag(111) surface as the initial stage of silicene growth. Unlike the dome-shaped graphene clusters, Si clusters prefer nearly flat structures with low buckling, more stable than directly deposition of the 3D freestanding Si clusters on Ag surface. The p-d hybridization between Ag and Si is ...

Deltahedral nine-atom clusters of silicon, Si(9)(2-), were synthesized by mild oxidation of a liquid ammonia solution of K(12)Si(17) with Ph(3)GeCl in the presence of 18-crown-6 (1,4,7,10,13,16-hexaoxacyclooctadecane) or 2,2,2-crypt (4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane). The clusters were structurally characterized in [K(18-crown-6)](2)Si(9).C(5)H(5)N (yellow; orthorhombi...

We compare experimentally measured and ab initio computed photoelectron spectra of negatively charged deuterated silicon clusters (SimD − n , 4 ≤ m ≤ 10, 0 ≤ n ≤ 2) produced in a plasma environment. Based on this comparison, we discuss the kinetics and thermodynamics of the cluster formation and the effect of deuterium on the geometrical and electronic structure of the clusters. PACS. 36.40.-c ...

A theoretical investigation on small silicon-doped lithium clusters Li(n)Si with n = 1-8, in both neutral and cationic states is performed using the high accuracy CCSD(T)/complete basis set (CBS) method. Location of the global minima is carried out using a stochastic search method and the growth pattern of the clusters emerges as follows: (i) the species Li(n)Si with n ≤ 6 are formed by directl...

In this paper, we discuss optical emission, energy transfer and electroluminescence from a superlattice structure containing small ( 2nm diameter) amorphous silicon (Si) clusters coupled to erbium (Er) ions. The superlattice structure is fabricated by direct co-sputtering of thin ( 3–5nm) Er-doped siliconrich nitride/Si (Er:SRN/Si) layers subsequently annealed at different temperatures in order...

We have simulated using molecular dynamics the thermal stability and crystallization kinetics of nanometre-sized clusters of amorphous Si embedded in crystalline Si, which are of interest for phase-change memory devices. We have calculated the interfacial and bulk excess energies of the amorphous clusters, and studied their crystallization kinetics at 700–1500 K. At temperatures below (above) 1...

The growth mechanisms of small cationic silicon clusters containing up to 11 Si atoms, exohedrally doped by V and Cu atoms, are described. We find that as dopants, V and Cu follow two different paths: while V prefers substitution of a silicon atom in a highly coordinated position of the cationic bare silicon clusters, Cu favors adsorption to the neutral or cationic bare clusters in a lower coor...

: Photoluminescence spectroscopy and atom probe tomography were used to explore the optical activity and microstructure of Er3+-doped Si-rich SiO2 thin films fabricated by radio-frequency magnetron sputtering. The effect of post-fabrication annealing treatment on the properties of the films was investigated. The evolution of the nanoscale structure upon an annealing treatment was found to contr...