We present first-principles density-functional calculations for the structural, electronic, and magnetic properties of substitutional 3d transition metal (TM) impurities in two-dimensional black and blue phosphorenes. We find that the magnetic properties of such substitutional impurities can be understood in terms of a simple model based on the Hund's rule. The TM-doped black phosphorenes with ...

A phenylethanethiolate-protected Pd(2)Au(36)(SC(2)H(4)Ph)(24) cluster, which is a two-Pd atom-doped cluster of the well studied magic gold cluster Au(38)(SC(2)H(4)Ph)(24), was synthesized in high purity and its stability was investigated. The results demonstrate that Pd(2)Au(36)(SC(2)H(4)Ph)(24) is more stable than Au(38)(SC(2)H(4)Ph)(24) against degradation in solution and core etching by thiols.

Abstract: The opteoelectronical properties of B12N12 nano-cage was investigated in thepresent of some metals by density functional theory (DFT). After the adsorption of atoxic molecule with all complexes, the electronic properties in B11GeN12 nano-cagewere significantly increased. The UV-Vis adsorption and Infrared spectroscopy ofcyanogen chloride over the B11GeN12 have ...

High average power, all-fiber integrated, broadband supercontinuum (SC) sources are demonstrated. Architecture for SC generation using amplified picosecond/nanosecond laser diode (LD) pulses followed by modulation instability (MI) induced pulse breakup is presented and used to demonstrate SC sources from the mid-IR to the visible wavelengths. In addition to the simplicity in implementation, thi...

in this study, b12n12 nano ring has been selected because it consist of four 6-side rings and polar bonds b-n which in comparison with non-polar bonds c-c, is more suitable for the study of the absorption of other compounds. so reactivity and stability of benzene alone and in the presence b12n12 nano ring field checked. to determine the non-bonded interaction energies between benzene and b12n12...

The geometries, stabilities, electronic, and magnetic properties of AunScm (n= 1–7, m=1,2) clusters have been systematically investigated by density functional theory. It is shown that the most stable structures of AunSc (n=1–7) clusters favor planar structure and Sc atom is prone to occupy the center site of Au atoms ring. For AunSc2 clusters, the 3d configurations become the lowest energy str...

Metal-carbon binary clusters generated by the laser vaporization of metal-doped carbon materials used for macroscopic production of endohedral metallofullerene or SWNTs were studied. Positive and negative clusters generated by the laser-vaporization supersonicexpansion cluster beam source were directly injected to the FT-ICR mass spectrometer. Depending on the metal species, the generated clust...

We use the multiscale simulation approach, which combines the first-principles calculations and grand canonical Monte Carlo simulations, to comprehensively study the doping of a series of alkali (Li, Na, and K), alkaline-earth (Be, Mg, and Ca), and transition (Sc and Ti) metals in nanoporous covalent organic frameworks (COFs), and the effects of the doped metals on CO2 capture. The results indi...

In streaming applications, doping improves the performance of spatially-coupled low-density parity-check (SC-LDPC) codes by creating reduced-degree check nodes in coupled chain. We formulate a scaling law to predict bit and block error rate periodically-doped semi-infinite SC-LDPC code ensembles streamed over binary erasure channel under sliding window decoding for given finite component length...

to investigate non-bonded interaction of phenanthrene and bn nanostructure, geometric structure of phenanthrene and b12n12 nano-ring with b3lyp method and 6-31g* basis set are optimized by using ab initio gaussian quantum chemical package. the main purpose of this study was to evaluate changes of electronic properties of aromatic compound in presences nano ring field. therefore reactivity and s...