相关论文: First Principles Study of Structural and Optical P…
Eight pairs of rare earth normally deformed nuclei around the isobaric nuclei with A = 164 and have identical values of F-spin have been studied. These pairs of identical bands cover 16 mass units and are classified. We suggested a…
Recently, osmium diboride (OsB2) has attracted considerable attention as an incompressible and hard material. We investigate the structural property, elastic constants, and electronic structure of orthorhombic OsB2 by the first-principles…
Boron nitride (BN) is a structurally versatile insulator since it can be found in several crystalline structures with interesting mechanical and electrical properties, making this material attractive for technological applications. Seeking…
We report the infrared spectrum of H$_2$C$_4$-(OCS)$_2$ trimer in the region of the nu1 fundamental vibration of the OCS monomer. The van der Waals complexes are generated in a supersonic slit-jet apparatus and probed using a rapid-scan…
The adsorption of C60 on Si(111) has been studied by means of first-principles density functional calculations. A 2x2 adatom surface reconstruction was used to simulate the terraces of the 7x7 reconstruction. The structure of several…
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms. The structural, electronic,…
The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…
A new method is introduced to study three-body clusters. Triangular configurations with ${\cal D}_{3h}$ point-group symmetry are analyzed. The spectrum, transition form factors and $B(E\lambda)$ values of $^{12}$C are investigated. It is…
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…
We explore extended B-splines as a stable basis for isogeometric analysis with trimmed parameter spaces. The stabilization is accomplished by an appropriate substitution of B-splines that may lead to ill-conditioned system matrices. The…
Structures of light unstable nuclei, Li, Be, B, and C isotopes are systematically studied with a microscopic method of antisymmetrized molecular dynamics. The theoretical method is found to be very useful to study ground and excited states…
We discuss the formation of crystalline electron clusters in semiconductor quantum dots and of crystalline patterns of neutral bosons in harmonic traps. In a first example, we use calculations for two electrons in an elliptic quantum dot to…
In this paper, we employ evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS2)n nano-clusters (n=1-9), within…
Isoscalar (IS) monopole and dipole excitations in $^{16}$O were investigated by the method of shifted basis antisymmetrized molecular dynamics combined with the generator coordinate method. Significant strengths of the IS monopole and…
It is known that rare-gas or metal clusters absorb incident laser energy very efficiently. However, due to the intricate dependencies on all the laser and cluster parameters it is difficult to predict under which circumstances ionization…
In this work, we perform first-principles calculations of the structural, electronic, vibrational and magnetic properties of a novel ${\rm C}_{48}{\rm N}_{12}$ azafullerene. Full geometrical optimization shows that ${\rm C}_{48}{\rm…
In this work, we use density functional theory (DFT) to investigate the structural and electronic properties of B$_7$Y$_2$ clusters -- boron frameworks doped with two yttrium atoms. Our results show that the most stable configuration adopts…
The $\alpha$ cluster states are discussed in a model frame of extended quantum molecular dynamics. Different alpha cluster structures are studied in details, such as $^8$Be two-$\alpha$ cluster structure, $^{12}$C triangle structure,…
Synthesis of one-dimensional molecular arrays with tailored stereoisomers is challenging yet has a great potential for application in molecular opto-, electronic- and magnetic-devices, where the local array structure plays a decisive role…
We investigated the structural and dynamical properties of a tetrahedrally coordinated crystalline ice from first principles based on density functional theory within the generalized gradient approximation with the projected augmented wave…