相关论文: First Principles Study of Structural and Optical P…
Electronic structures and optical excitations in Moebius conjugated polymers are studied theoretically. Periodic and Moebius boundary conditions are applied to the tight binding model of poly(para-phenylene), taking into account of the…
In the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on (metallic) surfaces. By measuring the angular distribution of…
There is renewed interest in the structure of the essential amino acid Phenylalanine in the solid state. Three new polymorphs were found in the years 2012 to 2014. Here, we investigate the structure, stability, and energetical ordering of…
The fully halogenated or hydrogenated B12X12 (X = H, F, Cl, Br and I) clusters are confirmed to be icosahedral. On the other hand, the bare B12 cluster is shown to have a planar structure. A previous study showed that a transformation from…
A novel Gaussian-Sinc mixed basis set for the calculation of the one-electron electronic structure within a uniform magnetic field in three dimensions is presented. The one-electron system is used to demonstrate the utility of this new…
We present an effective description for the crystal structures of pnictogen elemental solids. In these materials, each atom contains three valence electrons in $p$ orbitals. They are shared between neighbouring atoms to form valence bonds.…
Potential energy surfaces of nine even-even isotopes of Pt, Hg, and Pb around $^{186}$Pt are evaluated within a macroscopic-microscopic model based on the Lublin-Strasbourg-Drop macroscopic energy and the microscopic energy obtained using…
Magnetic dipole (MD) transitions are intrinsically weak and highly sensitive to emitter orientation and position, making their controlled enhancement at optical frequencies particularly challenging. Here we show that structural symmetry…
We explore the properties of weakly bound bosonic states in the strongly interacting regime. Combining a correlated-Gaussian (CG) basis set expansion with a complex scaling method, we extract the energies and structural properties of…
Rotationally resolved infrared spectra are reported for the X-HCN (X = Cl, Br, I) binary complexes solvated in helium nanodroplets. These results are directly compared with that obtained previously for the corresponding X-HF complexes [J.…
Absorption oscillator strengths have been determined from high-resolution spectra in the 967-972 \AA region of three CO isotopomers for transitions to the Rydberg levels 4{\it p$\pi$}(0), 3{\it d$\pi$}(1) and 4{\it p$\sigma$}(0), as well as…
Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…
Electronic structures and optical excitations in Moebius conjugated polymers are studied theoretically. Periodic and Moebius boundary conditions are applied to the tight binding model of poly(para-phenylene), taking exciton effects into…
In the second paper of the series we continue the investigation of open cluster fundamental parameters using a robust global optimization method to fit model isochrones to photometric data. We present optical UBVRI CCD photometry…
We perform first-principles calculations of electronic and dielectric properties of bismuthene functionalized with small ligands using first-principle calculations. We show that all functionalized structures have topological insulating (TI)…
We predict the strong enhancement in the photoabsorption of small Mg clusters in the region of 4-5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. The photoabsorption spectra for neutral Mg clusters…
The optical UBVRI photometric analysis has been established using SLOAN DIGITAL SKY SURVEY (SDSS database) in order to estimate the astrophysical parameters of poorly studied open star cluster IC 2156. The results of the present study are…
Recently, Lattelais et al. (2009) have interpreted aggregated observations of molecular isomers to suggest that there exists a "minimum energy principle'', such that molecular formation will favor more stable molecular isomers for…
The rigorous coupled wave approach (RCWA) was implemented to investigate optical absorption in a triple-p-i-n-junction amorphous-silicon solar cell with a 2D metallic periodically corrugated backreflector (PCBR). Both total and useful…
The electronic structure of Pr$_{1-x}$Ca$_x$MnO$_3$ has been investigated using a combination of first-principles calculations, X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), electron-energy loss spectroscopy…