Structure and stability of InXZ (X ≤ 9; Z = -1, 0, 1) clusters. Theoretical insights

Abraham F. Jalbout; Alvaro Posada-Amarillas; Artemis Ordóñez-Campos; Guadalupe Moreno-Armenta; Donald H. Galván; Vitalii Petranovskii

doi:10.1016/j.cplett.2008.08.100

Structure and stability of In_X^Z (X ≤ 9; Z = -1, 0, 1) clusters. Theoretical insights

Abraham F. Jalbout^*, Alvaro Posada-Amarillas, Artemis Ordóñez-Campos, Guadalupe Moreno-Armenta, Donald H. Galván, Vitalii Petranovskii

^*Corresponding author for this work

Departamento de Investigación en Física

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

Abstract

We have explored the stability of In_X (X ≤ 9) clusters to accept excess electrons or to remove an electron from its valence regions. The electron affinities as well as ionization potentials are correlated to HOMO-LUMO gaps and geometrical structure by the use of density functional theory (DFT)-B3PW91 calculations. Our results are encouraging and suggest structural explanations for the observed energetic profiles.

Original language	English
Pages (from-to)	58-68
Number of pages	11
Journal	Chemical Physics Letters
Volume	464
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2008.08.100
State	Published - 13 Oct 2008

Bibliographical note

Funding Information:
The Universidad Nacional Autónoma de México (UNAM) is thanked for valuable computational resources and the Departamento de Investigación en Física at the Universidad de Sonora is appreciated for financial support. A.P.A. acknowledges CONACyT-México for financial support (project 24060). Supporting information with the x, y, z coordinates of the species examined are readily available online.

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10.1016/j.cplett.2008.08.100

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title = "Structure and stability of InXZ (X ≤ 9; Z = -1, 0, 1) clusters. Theoretical insights",

abstract = "We have explored the stability of InX (X ≤ 9) clusters to accept excess electrons or to remove an electron from its valence regions. The electron affinities as well as ionization potentials are correlated to HOMO-LUMO gaps and geometrical structure by the use of density functional theory (DFT)-B3PW91 calculations. Our results are encouraging and suggest structural explanations for the observed energetic profiles.",

author = "Jalbout, {Abraham F.} and Alvaro Posada-Amarillas and Artemis Ord{\'o}{\~n}ez-Campos and Guadalupe Moreno-Armenta and Galv{\'a}n, {Donald H.} and Vitalii Petranovskii",

note = "Funding Information: The Universidad Nacional Aut{\'o}noma de M{\'e}xico (UNAM) is thanked for valuable computational resources and the Departamento de Investigaci{\'o}n en F{\'i}sica at the Universidad de Sonora is appreciated for financial support. A.P.A. acknowledges CONACyT-M{\'e}xico for financial support (project 24060). Supporting information with the x, y, z coordinates of the species examined are readily available online. ",

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AU - Jalbout, Abraham F.

AU - Posada-Amarillas, Alvaro

AU - Ordóñez-Campos, Artemis

AU - Moreno-Armenta, Guadalupe

AU - Galván, Donald H.

AU - Petranovskii, Vitalii

N1 - Funding Information: The Universidad Nacional Autónoma de México (UNAM) is thanked for valuable computational resources and the Departamento de Investigación en Física at the Universidad de Sonora is appreciated for financial support. A.P.A. acknowledges CONACyT-México for financial support (project 24060). Supporting information with the x, y, z coordinates of the species examined are readily available online.

PY - 2008/10/13

Y1 - 2008/10/13

N2 - We have explored the stability of InX (X ≤ 9) clusters to accept excess electrons or to remove an electron from its valence regions. The electron affinities as well as ionization potentials are correlated to HOMO-LUMO gaps and geometrical structure by the use of density functional theory (DFT)-B3PW91 calculations. Our results are encouraging and suggest structural explanations for the observed energetic profiles.

AB - We have explored the stability of InX (X ≤ 9) clusters to accept excess electrons or to remove an electron from its valence regions. The electron affinities as well as ionization potentials are correlated to HOMO-LUMO gaps and geometrical structure by the use of density functional theory (DFT)-B3PW91 calculations. Our results are encouraging and suggest structural explanations for the observed energetic profiles.

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DO - 10.1016/j.cplett.2008.08.100

M3 - Artículo

SN - 0009-2614

VL - 464

SP - 58

EP - 68

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Structure and stability of In_X^Z (X ≤ 9; Z = -1, 0, 1) clusters. Theoretical insights

Abstract

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