© 2018, Springer Science+Business Media, LLC, part of Springer Nature. By using DFT method in the OPBE/TZVP level, key parameters of molecular structures of five-atomic heteronuclear clusters having Al2M3 composition where M = Fe or Cu (bond lengths, bond angles, and torsion (dihedral) angles) have been calculated. Each of these clusters was found to exist in eight modifications different substantially in their total energy. It has been noted that, in general, the molecular structures of Al2Fe3 and Al2Cu3 differ very significantly between each other both in terms of geometric parameters and in external form; nevertheless, the most stable modifications of these metal clusters are externally similar and differ only in the number of M–M bonds
International audienceClusters, i.e. polyhedral geometric entities, are widely used to describe the ...
A parametrized reactive force field model for aluminum ReaxFFAl has been developed based on density ...
AbstractWe have investigated the ability of PBE0, M05-class, and M06-class of density functional the...
© 2018, Springer Science+Business Media, LLC, part of Springer Nature. By using DFT method in the OP...
© 2019, Springer Science+Business Media, LLC, part of Springer Nature. By using DFT method in the OP...
Quantum-chemical calculation of most important parameters of molecular and electronic structures of ...
The electronic properties of Al clusters containing up to 60 atoms are investigated using an all ele...
The electronic properties of Al clusters containing up to 60 atoms are investigated using an all ...
The structures and bonding of several Al metalloid clusters have been analyzed with the aid of densi...
The geometries and electronic structural properties of AB and ABC (A, B, C = Al, Fe, Zr, Ce) microcl...
We calculated the atomization energy of aluminum clusters (Al2-Al7) with several multilevel methods,...
Miscellaneous 2-D molecular alloy clusters of the type [MxM′5-xFe4(CO)16]3- (M, M′ = Cu, Ag, Au; M =...
Miscellaneous 2-D molecular alloy clusters of the type [MxM′5-xFe4(CO)16]3- (M, M′ = Cu, Ag, Au; M ≠...
Copyright: 2022 by the authors. In this work, we investigate Cu solution in θ-Al13Fe4 and related Al...
Geometrical structures and physical properties, such as rotational constants and characteristic vibr...
International audienceClusters, i.e. polyhedral geometric entities, are widely used to describe the ...
A parametrized reactive force field model for aluminum ReaxFFAl has been developed based on density ...
AbstractWe have investigated the ability of PBE0, M05-class, and M06-class of density functional the...
© 2018, Springer Science+Business Media, LLC, part of Springer Nature. By using DFT method in the OP...
© 2019, Springer Science+Business Media, LLC, part of Springer Nature. By using DFT method in the OP...
Quantum-chemical calculation of most important parameters of molecular and electronic structures of ...
The electronic properties of Al clusters containing up to 60 atoms are investigated using an all ele...
The electronic properties of Al clusters containing up to 60 atoms are investigated using an all ...
The structures and bonding of several Al metalloid clusters have been analyzed with the aid of densi...
The geometries and electronic structural properties of AB and ABC (A, B, C = Al, Fe, Zr, Ce) microcl...
We calculated the atomization energy of aluminum clusters (Al2-Al7) with several multilevel methods,...
Miscellaneous 2-D molecular alloy clusters of the type [MxM′5-xFe4(CO)16]3- (M, M′ = Cu, Ag, Au; M =...
Miscellaneous 2-D molecular alloy clusters of the type [MxM′5-xFe4(CO)16]3- (M, M′ = Cu, Ag, Au; M ≠...
Copyright: 2022 by the authors. In this work, we investigate Cu solution in θ-Al13Fe4 and related Al...
Geometrical structures and physical properties, such as rotational constants and characteristic vibr...
International audienceClusters, i.e. polyhedral geometric entities, are widely used to describe the ...
A parametrized reactive force field model for aluminum ReaxFFAl has been developed based on density ...
AbstractWe have investigated the ability of PBE0, M05-class, and M06-class of density functional the...