Using density functional theory with the generalized gradient approximation (GGA), we show that carbon-silicon Janus anisotropic nanostructures can be synthesized by using C(59)Si heterofullerene as a seed where the doped Si atom preferentially attaches to some well-known silicon and silicon based clusters such as Si(10), WSi(12), TiSi(16), and BaSi(20). The interaction energy of these clusters...

Hydrogenated amorphous silicon oxide photoluminescent nanopowders have been synthesized using a simple solution method involving the reaction of lithium with trichlorosilane in tetrahydrofuran at room temperature. The powders exhibited maximum luminescent peak at 1.1 eV and had an average composition of SiO0.92H0.53. They possess inhomogeneous microstructures that contain a-Si clusters (Si3–Si–...

Luminescent silicon-rich nitride/silicon superlattice structures SRN/Si-SLs with different silicon concentrations were fabricated by direct magnetron cosputtering deposition. Rapid thermal annealing at 700 °C resulted in the nucleation of small amorphous Si clusters that emit at 800 nm under both optical and electrical excitations. The electrical transport mechanism and the electroluminescence ...

We performed a constrained search, combined with density-functional theory optimization, of low-energy geometric structures of silicon clusters Si(39), Si(40), Si(50), Si(60), Si(70), and Si(80). We used fullerene cages as structural motifs to construct initial configurations of endohedral fullerene structures. For Si(39), we examined six endohedral fullerene structures using all six homolog C(...

The encapsulation of metal atoms within Si-based cage clusters leads to stable metal-encapsulated Si cage clusters (Si-cc). The present work investigates the effect of encapsulation of transition metal atoms (TMAs). We show that the filling factor of the d-band of the TMA is the dominant factor determining the structural configuration of the Si-cc. This results in a contrasting bonding and magn...

The geometry of cationic silicon clusters doped with vanadium, Si(n)V(+) (n=12-16), is investigated by using infrared multiple photon dissociation of the corresponding rare gas complexes in combination with ab initio calculations. It is shown that the clusters are endohedral cages, and evidence is provided that Si(16)V(+) is a fluxional system with a symmetric Frank-Kasper geometry.

We have performed unconstrained search for low-lying structures of medium-sized silicon clusters Si(31)-Si(40) and Si(45), by means of the minimum-hopping global optimization method coupled with a density-functional based tight-binding model of silicon. Subsequent geometric optimization by using density-functional theory with the PBE, BLYP, and B3LYP functionals was carried out to determine the...

Vibrational spectra of Xe-tagged cationic silicon oxide clusters Si(n)O(m)(+) with n = 3-5 and m = n, n ± 1 in the gas phase are obtained by resonant infrared multiple photon dissociation (IRMPD) spectroscopy and density functional theory calculations. The Si(n)O(m)(+) clusters are produced in a laser vaporization ion source and Xe complexes are formed after thermalization to 100 K. The cluster...

We present a combined experimental and theoretical investigation of small neutral vanadium and manganese doped silicon clusters Si(n)X (n = 6-9, X = V, Mn). These species are studied by infrared multiple photon dissociation and mass spectrometry. Structural identification is achieved by comparison of the experimental data with computed infrared spectra of low-lying isomers using density functio...

We report low-energy locally stable structures for the clusters Si 20 and Si21 . The structures were obtained by performing geometry optimizations within the local density approximation. Our calculated binding energies for these clusters are larger than any previously reported for this size regime. To aid in the experimental identification of the structures, we have computed the full vibrationa...