Electronic Structure of Bimetallic FemAln (m+n=6) Clusters

Shou Gang Chen; Wei Wei Sun; Shuai Qin Yu; Xun Jun Yin; Yan Sheng Yin

doi:10.4028/www.scientific.net/AMR.79-82.1333

Paper Titles

Modeling and Simulations of Pd/n-ZnO Schottky Diode and its Comparison with Measurements
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Modeling and Optimization of Nanomechanics of Diamond-Like Carbon by MPCVD Using Response Surface Methodology
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Study on Nanomechanical Properties of Dragonfly Wing
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Numerical Study on Damage Response of Ship Composite Armor Structures to Contact Underwater Explosion
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Electronic Structure of Bimetallic Fe_mAl_n (m+n=6) Clusters
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First-Principles Calculations of Structural and Elastic Properties of Hexagonal Boron Nitride
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In Air Synthesis of Bi₂S₃ and PbS Microcrystals by Thermolysis of Single-Source Precursors
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Micromechanical Modeling of the Effect of Progressive Damage on the Tensile Behavior in Fiber-Reinforced Polymer Composites
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Magnetic Properties of MWNTs-Fe₃Al Composite
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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 79-82Electronic Structure of Bimetallic FemAln (m+n=6)...

Electronic Structure of Bimetallic Fe_mAl_n (m+n=6) Clusters

Abstract:

Theoretical study on the electronic structure of small FemAln(m+n=6) clusters has been carried out at the BPW91 level, and the electronic structures, binding energy and vertical ionization potential of clusters were evaluated. For the stable clusters, the iron atoms gather together and form a maximum of Fe-Fe bonds, and the aluminum atoms locate around Fe core with a maximum of Fe-Al bonds. The binding energy and vertical ionization potential show that the Fe5Al, Fe4Al2 and Fe3Al3 clusters have higher stability, which results provide insight into the properties of iron-aluminides can be obtained from a finite size cluster model.