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Published on: May 27, 2020
A density functional study of YnAl (n=1-14) clusters.
Gao-feng Zhao1, Jun Zhang, Qun Jing
1School of Physics and Electronics, Henan University, Kaifeng 475004, People's Republic of China. zgf@henu.edu.cn
The Journal of Chemical Physics
|December 25, 2007
Summary
This study explores Yttrium-Aluminum (Y(n)Al) clusters, finding aluminum doping enhances yttrium framework stability. The Y(12)Al cluster exhibits the highest stability, and aluminum doping generally reduces magnetic moments.
Area of Science:
- Materials Science
- Computational Chemistry
- Condensed Matter Physics
Background:
- Understanding the properties of binary clusters is crucial for developing new materials.
- Yttrium and Aluminum (Y-Al) clusters are of interest due to their potential applications.
- Investigating doping effects on cluster stability and properties is an active research area.
Purpose of the Study:
- To systematically investigate the geometries, stabilities, and electronic/magnetic properties of Y(n)Al clusters (n=1-14).
- To understand the growth patterns and structural evolution of Y-Al clusters upon aluminum substitution.
- To analyze the impact of aluminum doping on the electronic structure and magnetic moments of yttrium clusters.
Main Methods:
- Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) was employed.
- Systematic calculations were performed for Y(n)Al clusters with varying sizes (n=1-14).
- Structural optimization, stability analysis, Mulliken population analysis, and magnetic moment calculations were conducted.
Main Results:
- The growth pattern involves Al substitution in Y(n+1) clusters, with Al occupying surface sites for n<9 and central sites for n>9.
- Aluminum doping strengthens the stability of the yttrium framework, with Y(12)Al showing the highest relative stability due to its symmetric geometry.
- Charges transfer from Y to Al atoms, and aluminum doping generally decreases the average magnetic moments, completely quenching it in Y(13)Al.
Conclusions:
- Aluminum doping is an effective strategy to enhance the stability of yttrium clusters.
- The structural and electronic properties of Y-Al clusters are size-dependent and influenced by the position of the Al atom.
- The magnetic properties of yttrium clusters can be tuned by aluminum doping, offering possibilities for magnetic material design.
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