相关论文: Structural and electronic properties of uranium-en…

Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. Such…

The electronic structure of UC$_x$ (x=0.9, 1.0, 1.1, 2.0) was studied by means of x-ray absorption spectroscopy (XAS) at the C $K$ edge and measurements in the high energy resolution fluorescence detection (HERFD) mode at the U $M_4$ and…

We report experiments on aluminum nanowires in ultra-high vacuum at room temperature that reveal a periodic spectrum of exceptionally stable structures. Two "magic" series of stable structures are observed: At low conductance, the formation…

High-energy-resolution core-level and valence-band photoelectron spectroscopic studies were performed for the heavy Fermion uranium compounds UGe2, UCoGe, URhGe, URu2Si2, UNi2Al3, UPd2Al3, and UPt3 as well as typical localized and itinerant…

Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recently, synthesis and electronic properties of "nanoalloy"…

The stability and structures of Titanium-doped Gold clusters AunTi (n=2-16) are studied under the relativistic all-electron density-functional calculations. It is found that the most stable structures of AunTi clusters with n=2-7 are…

We report the first principle theory-based study of stability, electronic structure and optical properties of cluster assembled materials in various 1D, 2D and 3D nanostructures using a cage-like Cd9Te9 cluster as the super-atom. The bulk…

A surprising stability of the tube-like AuN (N = 26-28) has been shown using the scalar relativistic all-electron density functional theory calculations, forming another powerful candidate for the lowest-energy AuN competing with those…

UCd$_{11}$ is an antiferromagnetic uranium intermetallic compound ($T_{\rm N}$ = 5.3K) with enhanced electron mass and uranium-uranium spacings nearly twice the Hill limit, suggesting a weakly hybridized 5$f$ electronic character. Various…

A stable core-shell structure with Ih symmetry, Au12@Au30, has been investigated by first-principles calculations. It is composed of an icosahedron core and an icosidodecahedron shell. The stability of the core-shell Au42 structure is…

Quantum confined Au nanoclusters exhibit molecule-like properties, including atomic precision and discrete energy levels. The electrical conductivity of Au nanocluster films can vary by several orders of magnitude, and is determined by the…

We report density functional study of alternate fullerene-like cage structures and finite closed capped single-wall nanotubes of aluminum nitride. The cages and nanotubes studied are modeled as Al24N24, Al28N28, Al32N32, Al36N36, Al48N48,…

Based on crystal chemistry rationale and calculations within the density functional theory DFT, the U:B system is complemented with additional binary compounds UB3, U2B6, and UB6 possessing two-dimensional 2D and 3D boron substructures.…

We have elucidated the nature of the electron correlation effect in uranium compounds by imaging the partial $\mathrm{U}~5f$ density of states (pDOS) of typical itinerant, localized, and heavy fermion uranium compounds by using the…

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…

We studied the electronic structure of $\beta$-uranium, which has five non-equivalent atomic sites in its unit cell, by means of the density functional theory plus Hubbard-$U$ correction. We found that the 5$f$ electronic correlations in…

We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…

We use first principles simulations to investigate the electronic properties of a set of carbon nanocages with a bipartite structure. These nanocages are exclusively formed by hexagonal and tetragonal rings and we show they feature frontier…

In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…

We investigate the properties of clusters formed from two connected $\mathrm{Ge_{m}}$ cage-like clusters, such as experimentally synthesized $\mathrm{Au_3Ge_{18}^{5-}}$, using first-principles DFT methods. We focus particularly on…