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Metallic Solids

Metallic Solids

Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...

Metal-Ligand Bonds

Metal-Ligand Bonds

The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...

Valence Bond Theory

Valence Bond Theory

Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...

Properties of Transition Metals

Properties of Transition Metals

Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Transition-metal 13-atom clusters assessed with solid and surface-biased functionals.

Maurício J Piotrowski¹, Paulo Piquini, Mariana M Odashima

¹Departamento de Física, Universidade Federal de Santa Maria, Santa Maria, RS, Brazil. mauriciomjp@gmail.com

The Journal of Chemical Physics

|April 12, 2011

Summary

This summary is machine-generated.

Density-functional theory studies reveal that transition metal clusters (TM(13)) unexpectedly favor open double simple-cubic (DSC) structures. Various exchange-correlation functionals confirm this DSC configuration as the lowest energy state for these clusters.

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Area of Science:

Computational materials science
Quantum chemistry
Condensed matter physics

Background:

Bulk transition metals like Ruthenium (Ru), Rhodium (Rh), Osmium (Os), and Iridium (Ir) typically form compact structures (FCC, HCP).
Previous first-principles studies suggested unexpected open double simple-cubic (DSC) structures for TM(13) clusters.

Purpose of the Study:

Investigate the influence of different exchange-correlation (xc) functionals on the lowest-energy structure of TM(13) clusters.
Determine if xc functional choice affects the stability of the reported DSC structures.

Main Methods:

Employed the projected augmented wave (PAW) method within density-functional theory (DFT).
Utilized various local and semilocal xc functionals: local-density approximation (LDA), PBE, PBEsol, and AM05.
Calculated relative total energies and total magnetic moments for different cluster structures.

Main Results:

All tested xc functionals (LDA, PBE, PBEsol, AM05) consistently predict the DSC arrangement as the lowest-energy structure for Ru(13), Rh(13), Os(13), and Ir(13) clusters.
Good agreement was observed in relative total energies, even for structures with small energy differences (around 0.10 eV).
The employed xc functionals yielded identical total magnetic moments for a given structure, indicating robustness against minor bond length variations.

Conclusions:

The DSC configuration is robustly identified as the ground state structure for TM(13) clusters across various common xc functionals.
Differences among LDA, PBE, PBEsol, and AM05 functionals are insufficient to produce qualitatively different structural or magnetic outcomes for these specific TM(13) systems.