相关论文: First Principles Study of Structural and Optical P…
We report equilibrium geometric structures of CuO2, CuO3, CuO6, and CuO clusters obtained by an all-electron linear combination of atomic orbitals scheme within the density-functional theory with generalized gradient approximation to…
On the basis of the perturbation formulas for a $d^{1}$ configuration ion in a tetragonal crystal field, the three optical absorption bands and electron paramagnetic resonance (EPR) parameters ($g$ factors $g_{i}$ and hyperfine structure…
A local and medium range atomic structure model for the face centred icosahedral (fci) Mg25Y11Zn64 alloy has been established in a sphere of r = 27 A. The model was refined by least squares techniques using the atomic pair distribution…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…
One of the processes controlling the interstellar CO abundance and the ratio of its isotopologues is photodissociation. Accurate oscillator strengths and predissociation rates for Rydberg transitions are needed for modeling this process. We…
We numerically investigate the vibrational spectra of single-component clusters in two-dimensions. Stable configurations of clusters at local energy minima are obtained, and for each the hessian matrix is evaluated and diagonalized to…
Transmission electron microscopy and spectroscopy currently enable the acquisition of spatially resolved spectral information from a specimen by focusing electron beams down to a sub-Angstrom spot and then analyzing the energy of the…
Four cluster models for a copper(I)oxide (111) surface have been designed, of which three were studied with respect to their applicability in density functional calculations in the general gradient approximation. Formic acid adsorption on…
Quantum dots (QDs) are applied in a variety of fields ranging from photovoltaics to biomedical imaging. Even the smallest QDs present a complicated potential energy surface characterized by a large set of stationary points. Each local…
We study general properties of holomorphic isometric embeddings of complex unit balls $\mathbb B^n$ into bounded symmetric domains of rank $\ge 2$. In the first part, we study holomorphic isometries from $(\mathbb B^n,kg_{\mathbb B^n})$ to…
Submillimeter spectra of three isotopomers of propyne containing one $^{13}$C atom were recorded in natural isotopic composition in the region of 426 GHz to 785 GHz. Additional measurements were carried out near 110 GHz. Combining these…
At the Heidelberg Ion-Beam Therapy Center, the track structure of carbon ions of therapeutic energy after penetrating layers of simulated tissue was investigated for the first time. Measurements were conducted with carbon ion beams of…
Numerical optimization was performed via COMSOL Multiphysics to maximize the polarization contrast of superconducting nanowire single photon detectors (SNSPDs). SNSPDs were integrated with four different types of one-dimensional periodic…
In this paper, we report a new boron nitride molecular structure called BN-nanobelt, an inorganic analog of (12) cyclophenacene synthesized in 2017. An extensive investigation using Density Functional Theory (DFT) and Quantum Molecular…
In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B$_7$Cr$_2$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$…
With the reported synthesis of a fully planar 2D silicon carbide (SiC) allotrope, the possibilities of its technological applications are enormous. Recently, several authors have computationally studied the structures and electronic…
We investigate the vibrational stability and the electronic structure of the proposed icosahedral fullerene-like cage structure of B80 [Szwacki, Sadrzadeh, and Yakobson, Phys. Rev. Lett. {\bf 98}, 166804 (2007)] by an all electron density…
Ab initio calculations using the Perturbed Ion model, with correlation contributions included, are presented for nonstoichiometric (NaI)_nNa+ and (CsI)_nCs+ (n=1-14) cluster ions. The ground state and several low-lying isomers are…
We report on the structure and adsorption properties of Pd$_n$ ($n=1-4$) clusters supported on the rutile TiO$_2$ (110) surfaces with the possible presence of a surface oxygen vacancy or a subsurface Ti-interstitial atom. As predicted by…
Optoelectronic micro- and nanostructures have a vast parameter space to explore for modification and optimisation of their functional performance. This paper reports on a data-led approach using high-throughput single nanostructure…