Models of molecular structure of heteronuclear clusters Al 2 Fe 3 , Al 2 Co 3 , and Al 2 Ni 3  according to the data of quantum-chemical density functional simulation

O. V. Mikhailov; D. V. Chachkov

doi:10.1134/S1070363216090036

Models of molecular structure of heteronuclear clusters Al₂Fe₃, Al₂Co₃, and Al₂Ni₃ according to the data of quantum-chemical density functional simulation

Authors: Mikhailov O.V.¹^,2, Chachkov D.V.¹^,2
Affiliations:
1. Kazan National Research Technological University
2. Kazan Branch, Joint Supercomputer Center
Issue: Vol 86, No 9 (2016)
Pages: 1991-1999
Section: Article
URL: https://journals.rcsi.science/1070-3632/article/view/216100
DOI: https://doi.org/10.1134/S1070363216090036
ID: 216100

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Abstract
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Abstract

Geometry parameters of molecular structures of pentaatomic heteronuclear Al₂M₃ clusters (M = Fe, Co, or Ni) have been simulated using hybrid density functional method (DFT) in the OPBE/TZVP approximation as implemented in GAUSSIAN 09 software. Several structure modifications have been revealed, significantly differing in the stability and geometry parameters: eight for the Al₂Fe₃ cluster, nine for the Al₂Co₃ cluster, and seven for the Al₂Ni₃ cluster. Bond lengths, bond angles, and torsion (dihedral) angles for each of these modifications are reported.

Keywords

metal cluster, aluminum, iron, cobalt, nickel, molecular structure, DFT method

About the authors

O. V. Mikhailov

Kazan National Research Technological University; Kazan Branch, Joint Supercomputer Center

Author for correspondence.
Email: olegmkhlv@gmail.com
Russian Federation, ul. K. Marksa 68, Kazan, Tatarstan, 420015; Kazan, Tatarstan

D. V. Chachkov