Dressing of Cu Atom over Nickel Cluster Stimulating the Poisoning-Free CO Oxidation: An Ab Initio Study.

In this work using first-principles calculations based on spin-polarized density functional theory (DFT), the role of the Cu atom in degrading the poisoning of carbon monoxide (CO) over NiCu clusters is unveiled. The search has been initiated with the examination of structural, magnetic, and electronic properties of Ni and NiCu clusters (1 ≤ ≤ 12). X-ray absorption near-edge structure (XANES) spectra of Ni K-edge are computed to extract the information on the oxidation states and coordination environment of metal sites of the clusters.

Uncovering the structural, electronic and vibrational properties of atomically precise PdCu clusters and their interaction with CO molecule.

In this work, we address the structural stability, electronic properties and effect of metal-metal interaction on Raman spectra of icosahedral (Ih) PdCu (m + n = 13) clusters using first principles calculations based on dispersion-corrected density functional theory (DFT-D2). Initially, we investigated the relative stability of Ih PdCu clusters over monometallic Ih Pd and Cu clusters by calculating the average binding energy per atom, mixing energy, second order energy difference and average bond length. The Ih PdCu is the most stable bimetallic cluster with the 2.

Spectral and DFT studies of anion bound organic receptors: Time dependent studies and logic gate applications.

New colorimetric receptors and with varied positional substitution of a cyano and nitro signaling unit having a hydroxy functionality as the hydrogen bond donor site have been designed, synthesized and characterized by FTIR, H NMR spectroscopy and mass spectrometry. The receptors and exhibit prominent visual response for F and AcO ions allowing the real time analysis of these ions in aqueous media. The formation of the receptor-anion complexes has been supported by UV-vis titration studies and confirmed through binding constant calculations.