相关论文: Electronic stress tensor analysis of hydrogenated …

We study the electronic structure of small lithium clusters Li_n (n=2-8) using the electronic stress tensor. We find that the three eigenvalues of the electronic stress tensor of the Li clusters are negative and degenerate, just like the…

We report on the structures of aluminum hydrides derived from a tetrahedral aluminum Al4 cluster using ab initio quantum chemical calculation. Our calculation of binding energies of the aluminum hydrides reveals that stability of these…

We study the electronic structure of two types of transition metal complexes, the inverted-sandwich-type and open-lantern-type, by the electronic stress tensor. In particular, the bond order b_e measured by the energy density which is…

The eigenvectors of the electronic stress tensor have been identified as useful for the prediction of chemical reactivity because they determine the most preferred directions to move the bonds that correspond to a qualitative change in the…

We analyze the electronic structure of molecules which may exist in gas phase of chemical vapor deposition process for GeSbTe alloy using the electronic stress tensor, with special focus on the chemical bonds between Ge, Sb and Te atoms. We…

The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…

The electronic stress tensor of the hydrogen molecule ion H_2^+ is investigated for the ground state (sigma_g 1s) and the first excited state (sigma_u^* 1s) using their exact wave functions. A map of its largest eigenvalue and corresponding…

We analyze the electronic structure of lithium ionic conductors, ${\rm Li_3PO_4}$ and ${\rm Li_3PS_4}$, using the electronic stress tensor density and kinetic energy density with special focus on the ionic bonds among them. We find that, as…

We investigate the electronic stress tensor of the hydrogen molecular ion for the ground state using the exact wave function and wave functions approximated by gaussian function basis set expansion. The spatial distribution of the largest…

Recently, superhydrides have been computationally identified and subsequently synthesized with a variety of metals at very high pressures. In this work, we evaluate the possibility of synthesizing superhydrides by uniquely combining…

Palladium hydride is a model system for studying metal-hydrogen interactions. Yet, its bulk electronic structure has proven difficult to directly probe, with most studies to date limited to surface-sensitive photoelectron spectroscopy…

We analyze the electronic structure of atoms in the first, second and third periods using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration,…

We present a thorough theoretical assessment of the stability of non-collinear spin arrangements in small palladium clusters. We generally find that ferromagnetic order is always preferred, but that antiferromagnetic and non-collinear…

We present a combined theoretical and experimental study of the electronic structure and equation of state (EOS) of crystalline PdN2. The compound forms above 58 GPa in the pyrite structure and is metastable down to 11 GPa. We show that the…

The bonding mechanism of ethene to a nickel or palladium center is studied by the density matrix renormalization group algorithm, the complete active space self consistent field method, coupled cluster theory, and density functional theory.…

We perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters.…

Two-dimensional Projected Entangled Pair States (PEPS) provide a unique framework giving access to detailed entanglement features of correlated (spin or electronic) systems. For a bi-partitioned quantum system, it has been argued that the…

The structural, electronic, and vibrational thermodynamic properties of the (ZnO)$_n$ (n=2-16) clusters are studied using density functional - full potential computations. The results show, small clusters up to $n=9$ stabilize in the 2D…

It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids' structures and to investigate the connection between structural and dynamic…

The adsorption profiles and electronic structures of Pt$_n$ (n = 1--4) clusters on stoichiometric, reduced and reconstructed rutile TiO$_2$(110) surfaces were systematically studied using on site d-d Coulomb interaction corrected hybrid…