This work investigates the CO adsorption on metallic Cu(100) surface using periodic DFT computations. was studied at varying coverages from 1/16 ML to 1/1 for a combination of positions (4-fold, bridge and top). The results showed that energies are coverage dependent, however, not enough identify site coverage. However, C-O stretching frequencies almost unique positions. energy changes between ...

Abstract Recently, we presented a novel enantioselective multicomponent reaction of phthalazines, aldehydes and thiols accessing thioether‐substituted 1,2‐dihydronaphthalenes. Herein, comprehensive investigation on the mechanism this domino inverse electron‐demand (IEDDA)/thiol transfer is disclosed. In particular, origin stereochemical outcome has been rationalized, as well structural requirem...

Despite its exceptional optical absorptivity, suitable band gap, and earth abundance, the low open-circuit voltage of pyrite FeS2 has remained the biggest challenge preventing its use in photovoltaic devices. Two widely-accepted causes are: (i) Fermi level pinning caused by intrinsic surface states that appear as gap states; (ii) presence of the polymorph marcasite. Based on density-functional ...

Many existing results on the analysis of OFDM systems are based on an analog representation. The actual implementation of OFDM transmitters typically consists of a discrete DFT matrix and a digital-to-analog (DAC) converter. In this paper, we show that the analog representation admits the implementation of a DFT matrix followed by a DAC converter only in special cases. Necessary and sufficient ...

Determining orthonormal eigenvectors of the DFT matrix, which is closer to the samples of Hermite-Gaussian functions, is crucial in the definition of the discrete fractional Fourier transform. In this work, we disclose eigenvectors of the DFT matrix inspired by the ideas behind bilinear transform. The bilinear transform maps the analog space to the discrete sample space. As jω in the analog s-d...

Halide perovskites are materials of considerable interest for solar cells, photodiodes, LEDs, photocatalysis, and photorechargeable batteries. One the most attractive features this class is sheer tunability their stability, electronic bandgaps, optical absorption behavior, defect properties, via composition engineering, phase transformation, change in dimensionality, surface interface octahedra...

Centrosymmetric species with AB2 boding motif where central atom (A) is relatively more electronegative than the end ligands (B atoms) have been predicted to exhibit an unusual form of three-center/four-electron (3c/4e) long-bonding bonding/antibonding interactions occur between two (B–B) bypassing albeit via sharing latter’s lone pair. Such a long-bond sigma- and pi-type has so far as single b...