Quantum-Chemical Consideration of Al2M2 Tetranuclear Metal Clusters (M–3d-Element): Molecular/Electronic Structures and Thermodynamics

Quantum-chemical calculation of most important parameters of molecular and electronic structures of tetra-nuclear (pd) metal clusters having Al2M2 composition, where M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, or Zn (bond lengths, bond and...

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Autores principales:	Oleg V. Mikhailov, Denis V. Chachkov
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	metal cluster aluminum scandium titanium vanadium chromium Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
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spelling	oai:doaj.org-article:388a0dc41c9e478287eda046cd13816b2021-11-25T18:14:00ZQuantum-Chemical Consideration of Al<sub>2</sub>M<sub>2</sub> Tetranuclear Metal Clusters (M–3<i>d</i>-Element): Molecular/Electronic Structures and Thermodynamics10.3390/ma142268361996-1944https://doaj.org/article/388a0dc41c9e478287eda046cd13816b2021-11-01T00:00:00Zhttps://www.mdpi.com/1996-1944/14/22/6836https://doaj.org/toc/1996-1944Quantum-chemical calculation of most important parameters of molecular and electronic structures of tetra-nuclear (<i>pd</i>) metal clusters having Al<sub>2</sub>M<sub>2</sub> composition, where M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, or Zn (bond lengths, bond and torsion angles), and HOMO and LUMO of these compounds by means of DFT OPBE/QZVP method, have been carried out. It has been found that, for each of these metal clusters, an existence of rather large amount of structural isomers different substantially in their total energy, occurs. It has been noticed that molecular structures of metal clusters of the given type differ significantly between them in terms of geometric parameters, as well as in geometric form, wherein the most stable modifications of metal clusters considered are similar between themselves in geometric form. In addition, the standard thermodynamic parameters of formation of metal clusters considered here, and namely standard enthalpy Δ<sub>f</sub><i>H</i><sup>0</sup>(298 K), entropy S<sub>f</sub><sup>0</sup>(298 K), and Gibbs’ energy Δ<sub>f</sub><i>G</i><sup>0</sup>(298 K) of formation for these metal clusters, were calculated.Oleg V. MikhailovDenis V. ChachkovMDPI AGarticlemetal clusteraluminumscandiumtitaniumvanadiumchromiumTechnologyTElectrical engineering. Electronics. Nuclear engineeringTK1-9971Engineering (General). Civil engineering (General)TA1-2040MicroscopyQH201-278.5Descriptive and experimental mechanicsQC120-168.85ENMaterials, Vol 14, Iss 6836, p 6836 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	metal cluster aluminum scandium titanium vanadium chromium Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
spellingShingle	metal cluster aluminum scandium titanium vanadium chromium Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85 Oleg V. Mikhailov Denis V. Chachkov Quantum-Chemical Consideration of Al<sub>2</sub>M<sub>2</sub> Tetranuclear Metal Clusters (M–3<i>d</i>-Element): Molecular/Electronic Structures and Thermodynamics
description	Quantum-chemical calculation of most important parameters of molecular and electronic structures of tetra-nuclear (<i>pd</i>) metal clusters having Al<sub>2</sub>M<sub>2</sub> composition, where M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, or Zn (bond lengths, bond and torsion angles), and HOMO and LUMO of these compounds by means of DFT OPBE/QZVP method, have been carried out. It has been found that, for each of these metal clusters, an existence of rather large amount of structural isomers different substantially in their total energy, occurs. It has been noticed that molecular structures of metal clusters of the given type differ significantly between them in terms of geometric parameters, as well as in geometric form, wherein the most stable modifications of metal clusters considered are similar between themselves in geometric form. In addition, the standard thermodynamic parameters of formation of metal clusters considered here, and namely standard enthalpy Δ<sub>f</sub><i>H</i><sup>0</sup>(298 K), entropy S<sub>f</sub><sup>0</sup>(298 K), and Gibbs’ energy Δ<sub>f</sub><i>G</i><sup>0</sup>(298 K) of formation for these metal clusters, were calculated.
format	article
author	Oleg V. Mikhailov Denis V. Chachkov
author_facet	Oleg V. Mikhailov Denis V. Chachkov
author_sort	Oleg V. Mikhailov
title	Quantum-Chemical Consideration of Al<sub>2</sub>M<sub>2</sub> Tetranuclear Metal Clusters (M–3<i>d</i>-Element): Molecular/Electronic Structures and Thermodynamics
title_short	Quantum-Chemical Consideration of Al<sub>2</sub>M<sub>2</sub> Tetranuclear Metal Clusters (M–3<i>d</i>-Element): Molecular/Electronic Structures and Thermodynamics
title_full	Quantum-Chemical Consideration of Al<sub>2</sub>M<sub>2</sub> Tetranuclear Metal Clusters (M–3<i>d</i>-Element): Molecular/Electronic Structures and Thermodynamics
title_fullStr	Quantum-Chemical Consideration of Al<sub>2</sub>M<sub>2</sub> Tetranuclear Metal Clusters (M–3<i>d</i>-Element): Molecular/Electronic Structures and Thermodynamics
title_full_unstemmed	Quantum-Chemical Consideration of Al<sub>2</sub>M<sub>2</sub> Tetranuclear Metal Clusters (M–3<i>d</i>-Element): Molecular/Electronic Structures and Thermodynamics
title_sort	quantum-chemical consideration of al<sub>2</sub>m<sub>2</sub> tetranuclear metal clusters (m–3<i>d</i>-element): molecular/electronic structures and thermodynamics
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/388a0dc41c9e478287eda046cd13816b
work_keys_str_mv	AT olegvmikhailov quantumchemicalconsiderationofalsub2submsub2subtetranuclearmetalclustersm3idielementmolecularelectronicstructuresandthermodynamics AT denisvchachkov quantumchemicalconsiderationofalsub2submsub2subtetranuclearmetalclustersm3idielementmolecularelectronicstructuresandthermodynamics
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Quantum-Chemical Consideration of Al<sub>2</sub>M<sub>2</sub> Tetranuclear Metal Clusters (M–3<i>d</i>-Element): Molecular/Electronic Structures and Thermodynamics

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