相关论文: First Principles Study of Structural and Optical P…

We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…

Configurationally disordered crystalline boron carbide, B$_{4}$C, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron substitutional defects. For the latter purpose, we suggest…

The structures of the ground and excited states of 12Be were studied with antisymmetrized molecular dynamics. The ground state was found to be a state with a developed 2-alpha core with two neutrons occupying the intruder orbits. The energy…

Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…

We present a new complementary strategy to quasicrystalline structure determination: The local atomic structure of simple icosahedral (si) Ho11Mg15Zn74 [a(6D)=5.144(3)A] in a sphere of up to r=17A was refined using the atomic pair…

A periodic structure sandwiched between two homogeneous media can support bound states in the continuum (BICs) that are valuable for many applications. It is known that generic BICs in periodic structures with an up-down mirror symmetry and…

The electronic parameters and, in particular, the isotropic electrostatic polarizability (IEP) of sub-nanoscale magnesium clusters were studied in an expanded set of 1237 structurally unique isomers found in the course of direct global DFT…

It is shown that the rotational band structure of the cluster states in 12C and 16O can be understood in terms of the underlying discrete symmetry that characterizes the geometrical configuration of the alpha-particles, i.e. an equilateral…

Isoscaling and its relation to the symmetry energy in the fragmentation of excited residues produced at relativistic energies were studied in two experiments conducted at the GSI laboratory. The INDRA multidetector has been used to detect…

The choice of Gaussian basis functions for computing the ground-state properties of molecules, and clusters, employing wave-function-based electron-correlated approaches, is a well-studied subject. However, the same cannot be said when it…

A systematic study of the structural, electronic, and optical properties of cage-like boron clusters, with the number of constituent atoms ranging from 20 to 122, has been carried out within the framework of density-functional theory (DFT),…

Electronic structures of 13-atom Rh clusters with three possible high-symmetry geometries are studied using the discrete-variational local-spin-density-functional method. The ground state is found to be the icosahedral structure, and a…

First Principles calculations are performed on the cubic bulk and its (001) surface of CsPbBr3 to reveal its electronic and optoelectronic properties. Various calculation schemes like GGA, GGA+SOC and the highly accurate modified Becke…

We present ab initio absorption spectra of six three-dimensional semiconductors and insulators calculated using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD). The spectra are…

Isomeric states in the nuclei along the rapid proton capture process path are studied by the projected shell model. Emphasis is given to two waiting point nuclei Se-68 and Kr-72 that are characterized by shape coexistence. Energy surface…

We report optical (6 meV - 4 eV) properties of a boride superconductor ZrB$_{12}$ ($T_c$ = 6 K) in the normal state from 20 to 300 K measured on high-quality single crystals by a combination of reflectivity and ellipsometry. The Drude…

Adsorption of benzene on the Si(100) surface is studied from first principles. We find that the most stable configuration is a tetra-$\sigma$-bonded structure characterized by one C-C double bond and four C-Si bonds. A similar structure,…

Structural calculations and high-resolution infrared spectra are reported for trimers and tetramers containing CO$_2$ together with CO and/or N$_2$. Among the 9 clusters studied here, only (CO$_2$)$_2$-CO was previously observed by…

We aim to study the properties of nuclei in the south region of $^{208}$Pb systematically, including the binding and excitation energies and electromagnetic properties, in order to predict unknown properties of these nuclei, such as…

Based on experimental and simulation methods we helped develop, we are advancing mechanistic understanding of how self-assembled NC metamaterials can produce distinctive near- and far-field optical properties not readily achievable in…