Effects of All-Electron Basis Sets and the Scalar Relativistic Corrections in the Structure and Electronic Properties of Niobium Clusters

Abstract

In this paper, an augmented all-electron double-ζ basis set is used in calculations of the structure and electronic properties of small niobium clusters. The B3PW91 and M06 DFT functionals with and without second order Douglas-Kroll-Hess (DKH) scalar relativistic corrections are also utilized. Furthermore, an additional d Gaussian type function is introduced in the standard basis sets in order to improve the description of the clusters orbitals in the valence band. Our findings show that the extra d function is important to yield accurate results of electronic properties and, in addition, the DKH corrections can be relevant when the all-electron basis sets are used in the calculations. Our best results are obtained with the M06 functional together with the DKH second order corrections and with the extra d function added to the all-electron basis set.

Influence of Ring Modifications on Nucleolar Stress Caused by Oxaliplatin‐Like Compounds**

“…The electronic wavefunction was minimized using GGA functional PBE [22, 23] with the LANL2DZ basis set. We did not explicitly include relativistic effects as these were not expected to impact the geometries of the compounds significantly [24] . In order to quantitatively assess the size of the molecules we used the presence of an electric field, as derived from the electrostatic potential, to signify the location of the chemical system.…”

“…We did not explicitly include relativistic effects as these were not expected to impact the geometries of the compounds significantly. [24] In order to quantitatively assess the size of the molecules we used the presence of an electric field, as derived from the electrostatic potential, to signify the location of the chemical system. DFT yields the electrostatic potential of the optimized, non-hydrolyzed compound structures and tools previously developed and reported were used to analyze the electrostatic potential of a chemical system.…”

Enhanced Stability of Rhombic Dodecahedron Nb15– with Well-Organized Superatomic States

“…This was demonstrated to be consistent with its relatively larger HOMO–LUMO gaps and ionization energy. , Among others, the dehydrogenation of the mono-, di-, and trimethyl-substituted benzenes on cationic niobium clusters was studied by an FT-ICR mass spectrometer, showing dramatic size dependence of partial or complete dehydrogenation for these clusters . Extensive studies have also been devoted to understanding size-dependent stability and properties of niobium-involved clusters and complexes. − For example, photoelectron spectra of the anionic niobium clusters Nb n – and doped systems were studied, showing a variety of patterns correlated with geometrical structures. − However, the magic number of ionic niobium clusters has not been experimentally identified by far to the best of our knowledge.…”

Influence of ring modifications on nucleolar stress caused by oxaliplatin-like compounds

“…We did not explicitly include relativistic effects as these were not expected to impact the geometries of the compounds significantly. [22] In order to quantitatively assess the size of the molecules we used the presence of an electric field, as derived from the electrostatic potential, to signify the location of the chemical system. DFT yields the electrostatic potential of the optimized, non-hydrolyzed compound structures and tools previously developed and reported were used to analyze the electrostatic potential of a chemical system.…”