A systematic study of structures, stability, and electronic properties of alloy clusters AlBen (n = 1–12): Comparison with pure beryllium clusters. (1st March 2021)

• Record Type: Journal Article
• Authors: Yu, Dan; Sun, Wei-Ming; Liu, Jing-Yao; Wu, Di; Li, Ying; Li, Zhi-Ru
• Is Part Of: Polyhedron. Volume 196(2021)
• Publication Date: 2021-03-01
• Subjects: Doped cluster -- Be-Al alloy -- Bimetallic -- Optimization -- Stability; Chemistry, Inorganic -- Periodicals; Chimie inorganique -- Périodiques; Organometaalverbindingen; Anorganische chemie; 546.05
• DOI: 10.1016/j.poly.2020.115005
• Languages: English
• ISSNs: 0277-5387

Abstract

Graphical abstract: Evolutions of energetic and electronic properties of the AlBe n clusters indicate the unique relative stability of AlBe3 and AlBe8 . Highlights: The lowest-energy AlBe n ( n = 1–12) clusters have been systematically studied. AlBe3 and AlBe8 show distinct energetic and electronic properties. Al-substitution effect on structures and stability of Be n has been revealed. Abstract: The geometric structures, energetic and electronic properties of the AlBe n ( n = 1–12) clusters have been systemically studied by using the hybrid density functional theory [B3LYP] and coupled cluster [CCSD(T)] method. It is found that the impurity Al atom is externally bound to the host Be n framework and its maximum coordination number is six. Besides, the geometries of AlBe n bear close resemblance to the minimum structures of Be n +1 . The AlBe3 and AlBe8 clusters exhibit high relative stability among the AlBe n clusters, which is reflected by the evolutions of average atomic binding energy, dissociation energy, second difference in energy, adsorption energy of Al, and HOMO-LUMO gap with cluster size. In comparison to the pure Be n +1 clusters, AlBe n exhibit larger binding energy values, whereas they are more polarizable.