in the present study we focused on the electronic and structural properties of na and mg adsorption on the surface of the (6, 6) armchair sicnts. the adsorption energy (eads), band gap energy (eg), partial density of state (pdos), chemical potential (μ), global hardness (η), electrophilicity index (ω), global softness (s), work function values (φ) and work function change (δφ) are calculated by...

Two light-induced metastable NO linkage isomers with oxygen-bound (SI) and side-on configuration (SII) of NO are generated in trans-[RuCl(py)(4)(NO)][PF(6)](2).(1/2)H(2)O. Irradiation by light in the blue-green spectral range (450-530 nm) leads to the population of SI. A further irradiation by near infrared light (920-1100 nm) transfers SI into SII at temperatures below 150 K. The heat release ...

In the present study we focused on the electronic and structural properties of Na and Mg adsorption on the surface of the (6, 6) armchair SiCNTs. The adsorption energy (Eads), band gap energy (Eg), partial density of state (PDOS), chemical potential (μ), global hardness (η), electrophilicity index (ω), global softness (S), work function values (φ) and work function change (Δφ) are calculated by...

1 For a tetrahedral of [SiO4], the asymmetrical vibrations of Si–O should always be IR active. Unfortunately, these modes were assumed to be IR inactive in Refs. [5,6]. 2 In Refs. [5,6], TO modes were calculated and compared with those obtained from IRAS using p-polarized and grazing incidence IR light [3– 6]. However, it is well-established that for dielectric thin films only the TO mode is ob...

Introduction As a new class of an ultra-high capacity anode material for Li-ion batteries, nano-Si/carbon composites have a considerable potential [1, 2]. In such composites, nano-Si can store lithium faster than bulk Si, and the carbon matrix serves nano-Si with an electrical path to compensate the poor electrical conductivity of Si. Though Si has an extremely high theoretical capacitance up t...

the effect of single and double-layer anti-reflective coatings on efficiency enhancement of silicon solar cells was investigated. the reflectance of different anti-reflection structures were calculated using the transfer matrix method and then to predict the performance of solar cells coated by these structures, the weighted average reflectance curves were used as an input of a pc1d simulation....

The Cp*Si(+) cation acts as a stoichiometric source of silicon in the reaction with the disilenide Tip(2)Si=Si(Tip)Li (Tip = 2,4,6-(i)Pr(3)C(6)H(2)) affording known neutral unsaturated silicon clusters. It thereby provides a conceptually different approach to this novel class of compounds. The proposed mechanism involves a Cp*-substituted cyclotrisilene in which Cp*(-) acts as a leaving group u...