Structures of small YnAlm clusters (n + m ≤ 6): A DFT study

Natarajan Sathiyamoorthy Venkataramanan; Ambigapathy Suvitha; Ryunosuke Note; Yoshiyuki Kawazoe

doi:10.1016/j.theochem.2009.02.017

Structures of small YnAlm clusters (n + m ≤ 6): A DFT study

Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Ryunosuke Note, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

13 Citations (Scopus)

Abstract

We conducted DFT studies on the YnAlm binary clusters of size n + m ≤ 6, to study electronic property variation, using the PBE1PBE method and Lanl2DZ as basis set. The ground-state geometries of yttrium (n ≥ 4) prefer 3D geometry and Al (m ≤ 5) desires planar geometry. Yttrium clusters were stabilized by the addition of one or two aluminum atoms. The shape and geometry of the clusters has a profound influence on their band gap and stability. With an increase in the Al composition, segregation was found to occur in the bimetallic systems with the geometry and shape depending on the aluminum composition. The bimetallic clusters have higher electron affinity and stability.

Original language	English
Pages (from-to)	72-78
Number of pages	7
Journal	Journal of Molecular Structure: THEOCHEM
Volume	902
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2009.02.017
Publication status	Published - 2009 May 30

Keywords

Aluminum clusters
Bimetallic clusters
DFT methods
Electronic properties
Structure and stability

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/j.theochem.2009.02.017

Cite this

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title = "Structures of small YnAlm clusters (n + m ≤ 6): A DFT study",

abstract = "We conducted DFT studies on the YnAlm binary clusters of size n + m ≤ 6, to study electronic property variation, using the PBE1PBE method and Lanl2DZ as basis set. The ground-state geometries of yttrium (n ≥ 4) prefer 3D geometry and Al (m ≤ 5) desires planar geometry. Yttrium clusters were stabilized by the addition of one or two aluminum atoms. The shape and geometry of the clusters has a profound influence on their band gap and stability. With an increase in the Al composition, segregation was found to occur in the bimetallic systems with the geometry and shape depending on the aluminum composition. The bimetallic clusters have higher electron affinity and stability.",

keywords = "Aluminum clusters, Bimetallic clusters, DFT methods, Electronic properties, Structure and stability",

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AU - Venkataramanan, Natarajan Sathiyamoorthy

AU - Suvitha, Ambigapathy

AU - Note, Ryunosuke

AU - Kawazoe, Yoshiyuki

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AB - We conducted DFT studies on the YnAlm binary clusters of size n + m ≤ 6, to study electronic property variation, using the PBE1PBE method and Lanl2DZ as basis set. The ground-state geometries of yttrium (n ≥ 4) prefer 3D geometry and Al (m ≤ 5) desires planar geometry. Yttrium clusters were stabilized by the addition of one or two aluminum atoms. The shape and geometry of the clusters has a profound influence on their band gap and stability. With an increase in the Al composition, segregation was found to occur in the bimetallic systems with the geometry and shape depending on the aluminum composition. The bimetallic clusters have higher electron affinity and stability.

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Structures of small YnAlm clusters (n + m ≤ 6): A DFT study

Abstract

Keywords

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