Structure and stability of Al13I clusters

Young Kyu Han; Jaehoon Jung

doi:10.1063/1.1803538

Structure and stability of Al₁₃I clusters

Young Kyu Han
, Jaehoon Jung

Department of Energy and Materials Engineering

LG Corporation

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

29 Scopus citations

Abstract

We have performed density functional calculations for the structures and stabilities of Al₁₃I at the scalar relativistic pseudopotential and all-electron levels of theory. The Al₁₃ moiety in Al₁₃I is significantly distorted and structurally similar to an Al₁₃ cation, where the natural population is -0.27e for the I atom. Unlike other Al ₁₃-M (M = H, alkali metals, and coinage metals) clusters, a C _s -ontop structure was found to be the most stable form. The Al ₁₃I cluster has a large Al₁₃-I binding energy of 3.11 eV and is more stable, as charge transfer to the electronegative I atom is larger.

Original language	English
Pages (from-to)	8500-8502
Number of pages	3
Journal	Journal of Chemical Physics
Volume	121
Issue number	17
DOIs	https://doi.org/10.1063/1.1803538
State	Published - 1 Nov 2004

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abstract = "We have performed density functional calculations for the structures and stabilities of Al13I at the scalar relativistic pseudopotential and all-electron levels of theory. The Al13 moiety in Al13I is significantly distorted and structurally similar to an Al13 cation, where the natural population is -0.27e for the I atom. Unlike other Al 13-M (M = H, alkali metals, and coinage metals) clusters, a C s -ontop structure was found to be the most stable form. The Al 13I cluster has a large Al13-I binding energy of 3.11 eV and is more stable, as charge transfer to the electronegative I atom is larger.",

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AU - Jung, Jaehoon

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AB - We have performed density functional calculations for the structures and stabilities of Al13I at the scalar relativistic pseudopotential and all-electron levels of theory. The Al13 moiety in Al13I is significantly distorted and structurally similar to an Al13 cation, where the natural population is -0.27e for the I atom. Unlike other Al 13-M (M = H, alkali metals, and coinage metals) clusters, a C s -ontop structure was found to be the most stable form. The Al 13I cluster has a large Al13-I binding energy of 3.11 eV and is more stable, as charge transfer to the electronegative I atom is larger.

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Structure and stability of Al₁₃I clusters

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