DFT Quantum Chemical Calculation of the Molecular Structures of the Metal Clusters Al2Cu3 and Al2Ag3

2019 ◽  
Vol 64 (1) ◽  
pp. 79-87 ◽  
Author(s):  
D. V. Chachkov ◽  
O. V. Mikhailov
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Metal Clusters ◽  
Molecular Structures ◽  
Chemical Calculation

scholarly journals Preamble from the Guest Editor of Special Issue “DFT Quantum-Chemical Calculation of Metal Clusters”

Molecules ◽  
2021 ◽  
Vol 26 (2) ◽  
pp. 442
Author(s):  
Oleg V. Mikhailov
Keyword(s):  
Guest Editor ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Structure ◽  
Metal Clusters ◽  
Chemical Calculation ◽  
Special Issue

As known, the concept of “cluster” is collective and includes substances that are quite diverse in composition and chemical structure [...]

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

Materials ◽  
2021 ◽  
Vol 14 (22) ◽  
pp. 6836
Author(s):  
Oleg V. Mikhailov ◽  
Denis V. Chachkov
Keyword(s):  
Electronic Structures ◽  
Quantum Chemical ◽  
Metal Clusters ◽  
Molecular Structures ◽  
Chemical Calculation ◽  
Geometric Form ◽  
Structural Isomers ◽  
Torsion Angles ◽  
Homo And Lumo ◽  
The Given

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 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 ΔfH0(298 K), entropy Sf0(298 K), and Gibbs’ energy ΔfG0(298 K) of formation for these metal clusters, were calculated.

Sign in / Sign up

Export Citation Format

Share Document