Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …

The knowledge of the atomic structure of clusters composed by few atoms is a basic
prerequisite to obtain insights into the mechanisms that determine their chemical and …

By means of first principles calculations, we investigate the nature of exchange coupling in
ferromagnetic bcc Fe on a microscopic level. Analyzing the basic electronic structure reveals …

We systematically investigate the structural, electronic, and magnetic properties of Mn n
clusters (n= 2–20) within the ab initio pseudopotential plane wave method using …

We report a new quasi-one-dimensional compound KMn6Bi5 composed of parallel
nanowires crystallizing in a monoclinic space group C 2/m with a= 22.994 (2) Å, b= 4.6128 …

The geometries, stabilities, and electronic and magnetic properties of small-sized Zr n (n= 2–
8) clusters with different spin configurations were systematically investigated by using …

In view of the fabrication of transition metal (TM)-centered boron wheels and two-
dimensional (2D) borophene, we predict a stable MnB6 planar structure by means of density …

A detailed analysis of a severe intruder state problem in the multistate multireference
perturbation theory (MS‐MRPT) calculations on the ground state of manganese dimer is …

The atomic and electronic structures of Co N clusters (13≤ N≤ 23) are studied by density-
functional calculations with generalized gradient approximation. Surprisingly, it is found that …

The electronic and geometrical structures of the M 12 and M 13 clusters where M= Sc, Ti, V,
Cr, Mn, Fe, Co, Ni, Cu, and Zn along with their singly negatively and positively charged ions …