Molecular structure of hexatomic heteronuclear (AlFe) metal clusters as determined by the DFT quantum-chemical calculation
- Авторлар: Chachkov D.1,2, Mikhailov O.1
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Мекемелер:
- Kazan National Research Technological University
- Interdepartmental Supercomputer Center, Research Institute of System Researches, Kazan Branch
- Шығарылым: Том 87, № 4 (2017)
- Беттер: 670-678
- Бөлім: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/219140
- DOI: https://doi.org/10.1134/S1070363217040028
- ID: 219140
Дәйексөз келтіру
Аннотация
Geometric parameters of molecular structures of hexatomic heteronuclear (AlFe) clusters with various number of aluminum atoms (Al2Fe4 and Al3Fe3) were calculated using the density functional hybrid method in the OPBE/TZVP approximation. It was found that the first of these clusters is able to exist in nine and the second in twenty structural modifications substantially differing from each other in their stability and geometric parameters. The values of bond lengths, planar and dihedral (torsion) angles for some of these modifications are given.
Негізгі сөздер
Авторлар туралы
D. Chachkov
Kazan National Research Technological University; Interdepartmental Supercomputer Center, Research Institute of System Researches, Kazan Branch
Email: olegmkhlv@gmail.com
Ресей, ul. K. Marksa 68, Kazan, Tatarstan, 420015; Kazan, Tatarstan
O. Mikhailov
Kazan National Research Technological University
Хат алмасуға жауапты Автор.
Email: olegmkhlv@gmail.com
Ресей, ul. K. Marksa 68, Kazan, Tatarstan, 420015
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