相关论文: Rationalization of pi(sigma) anti(aromaticity) in …

We propose a theoretical investigation in this paper to understand the bonding and structural properties of neutral Al4Na4 and anion Al4Na3- clusters. We show that the Al4 species in Al4Na4 and Al4Na3- clusters is a rectangular planar…

We propose new methodologies for stabilizing all-metal antiaromatic clusters like: Al$_{4}$Li$_{4}$. We demonstrate that these all-metal species can be stabilized by complexation with 3d-transition metals very similar to its organic…

Ab-initio calculations reveal that all-metal antiaromatic molecules like Al4M4 (M=Li, Na and K) can be stabilized in half-sandwich complex: (Al4M4)Fe(CO)3 and full-sandwich complexes of the type: (Al4M4)2Ni. The formation of the…

Local reactivity descriptors such as the condensed local softness and Fukui function have been employed to investigate the inter-cluster reactivity of the metallo-aromatic (Al4Li- and Al4Na-) and anti-aromatic (Al4Li4 and Al4Na4) compounds.…

We report the presence of \sigma-aromaticity in a surface deposited cluster, Pd$_4$ on TiO$_2$ (110). In the gas phase, Pd$_4$ adopts a tetrahedral structure. However, surface binding promotes a flat, \sigma-aromatic cluster. This is the…

The adsorption of ethylene molecule on neutral, anionic and cationic gold clusters consisting of up to 10 atoms has been investigated using density-functional theory. It is demonstrated that C2H4 can be adsorbed on small gold clusters in…

We investigate the linear and nonlinear electric polarizabilities of small Al4M4 (M=Li, Na and K) clusters. Quantum chemical calculations reveal that these compounds exhibit an exceptionally high magnitude of linear and nonlinear optical…

A series of f-block chromates, CsM(CrO$_4$)$_2$ (M = La, Pr, Nd, Sm, Eu; Am), were prepared revealing notable differences between the AmIII derivatives and their lanthanide analogs. While all compounds form similar layered structures, the…

Fingerprints of antiaromaticity in the negative ion (Li$_3$Al$_4$)$^-$, this species being realizable via a laser vaporization technique, are revealed by means of an \emph{ab initio} quantum-chemical investigation. First, the ground-state…

Aromaticity is one of the most widely used chemical concepts. Current definitions are purely phenomenological and relate symmetry, reactive stability and the occurence of molecular diamagnetic response currents. The antithetical concept of…

Hybridization of atomic orbitals is a widely appreciated phenomenon whose impact on the structure and properties of, for example, organic molecules is well-established. Here, we demonstrate that hybridization also dramatically impacts the…

I study the structural and magnetic instabilities in LaNiO$_3$ using density functional theory calculations. From the non-spin-polarized structural relaxations, I find that several structures with different Glazer tilts lie close in energy.…

We present a statistical fragmentation study of doubly charged alkali (Li, Na, K) and antimony clusters. The evaporation of one charged trimer is the most dominant decay channel (asymmetric fission) at low excitation energies. For small…

The metallic character of the GeBi2Te4 single crystals is probed using a combination of structural and physical properties measurements, together with density functional theory (DFT) calculations. The structural study shows distorted Ge…

The BaAl$_4$ prototype crystal structure is the most populous of all structure types, and is the building block for a diverse set of sub-structures including the famous ThCr$_2$Si$_2$ family that hosts high-temperature superconductivity and…

The electronic structure of C_(4N+2) carbon rings exhibits competing many-body effects of Huckel aromaticity, second-order Jahn-Teller and Peierls instability at large sizes. This leads to possible ground state structures with aromatic,…

We first present a non-resonant description to charmonium-like structure $Y(4360)$ in the $\psi(2S)\pi^+\pi^-$ invariant mass spectrum of the $e^+e^-\to \psi(2S)\pi^+\pi^-$ process. The $Y(4360)$ structure is depicted well by the…

In previous papers the permutation group S_4 has been suggested as an ordering scheme for elementary particles, and the appearance of this finite symmetry group was taken as indication for the existence of a discrete inner symmetry space…

A chiral 4-fermion or 4-unit charge Coulomb structure for perturbed atom H implies that an intra-atomic H-Hbar transition must obey the same quantitative criteria as a classical intra-molecular Walden inversion. In a trigonal pyramid model…

In this paper we report the structure of the Li4Ge4 cluster as a function of charge transfer and polarizability. We find that for small charge transfer (Q < 0.5) this cluster has the expected cubic structure: a Ge4 tetrahedron with a Li ion…