First-principles calculations of gold and silver clusters doped with lithium atoms

Ramón A. Alvarez B; N. S. Flores-Lopez; G. Calderón-Ayala; R. Britto Hurtado; M. Cortez-Valadez; M. Flores-Acosta

doi:10.1016/j.physe.2018.12.014

First-principles calculations of gold and silver clusters doped with lithium atoms

Ramón A. Alvarez B, N. S. Flores-Lopez, G. Calderón-Ayala, R. Britto Hurtado, M. Cortez-Valadez^*, M. Flores-Acosta

^*Corresponding author for this work

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

8 Scopus citations

Abstract

This study focuses on bimetallic clusters of Au_n-1Li_x, Ag_n-1Li_x for (n = 2–19, x = 1,2) optimized with the computational Gaussian 09 package using the Ab initio calculations and the density functional theory (DFT) with the hybrid functional B3LYP and the basis set LanL2DZ. The paper presents the calculations of the following stability parameters: vertical ionization potential (VIP), vertical electron affinity (VEA), chemical hardness, chemical potential, second energy difference, the difference between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). An odd-even oscillation tendency was observed. The hardness of the gold clusters increased when they were doped with a single Li atom. The hardness of the gold clusters doped with two Li atoms increased significantly for clusters Au₂Li₂, Au₃Li₂, Au₆Li and Au₇Li₂, Ag₂Li₂, Ag₄Li₂, Ag₆Li₂ and Ag₁₆Li₂. Other Magic Number Clusters were identified.

Original language	English
Pages (from-to)	78-83
Number of pages	6
Journal	Physica E: Low-Dimensional Systems and Nanostructures
Volume	109
DOIs	https://doi.org/10.1016/j.physe.2018.12.014
State	Published - 1 May 2019

Bibliographical note

Publisher Copyright:
© 2018 Elsevier B.V.

Keywords

Ag clusters doped with Li atoms
Au clusters doped with Li atoms
DFT calculations
Electronic stability parameters

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10.1016/j.physe.2018.12.014

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title = "First-principles calculations of gold and silver clusters doped with lithium atoms",

abstract = "This study focuses on bimetallic clusters of Aun-1Lix, Agn-1Lix for (n = 2–19, x = 1,2) optimized with the computational Gaussian 09 package using the Ab initio calculations and the density functional theory (DFT) with the hybrid functional B3LYP and the basis set LanL2DZ. The paper presents the calculations of the following stability parameters: vertical ionization potential (VIP), vertical electron affinity (VEA), chemical hardness, chemical potential, second energy difference, the difference between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). An odd-even oscillation tendency was observed. The hardness of the gold clusters increased when they were doped with a single Li atom. The hardness of the gold clusters doped with two Li atoms increased significantly for clusters Au2Li2, Au3Li2, Au6Li and Au7Li2, Ag2Li2, Ag4Li2, Ag6Li2 and Ag16Li2. Other Magic Number Clusters were identified.",

keywords = "Ag clusters doped with Li atoms, Au clusters doped with Li atoms, DFT calculations, Electronic stability parameters",

author = "{Alvarez B}, {Ram{\'o}n A.} and Flores-Lopez, {N. S.} and G. Calder{\'o}n-Ayala and Hurtado, {R. Britto} and M. Cortez-Valadez and M. Flores-Acosta",

note = "Publisher Copyright: {\textcopyright} 2018 Elsevier B.V.",

year = "2019",

month = may,

day = "1",

doi = "10.1016/j.physe.2018.12.014",

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TY - JOUR

T1 - First-principles calculations of gold and silver clusters doped with lithium atoms

AU - Alvarez B, Ramón A.

AU - Flores-Lopez, N. S.

AU - Calderón-Ayala, G.

AU - Hurtado, R. Britto

AU - Cortez-Valadez, M.

AU - Flores-Acosta, M.

PY - 2019/5/1

Y1 - 2019/5/1

N2 - This study focuses on bimetallic clusters of Aun-1Lix, Agn-1Lix for (n = 2–19, x = 1,2) optimized with the computational Gaussian 09 package using the Ab initio calculations and the density functional theory (DFT) with the hybrid functional B3LYP and the basis set LanL2DZ. The paper presents the calculations of the following stability parameters: vertical ionization potential (VIP), vertical electron affinity (VEA), chemical hardness, chemical potential, second energy difference, the difference between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). An odd-even oscillation tendency was observed. The hardness of the gold clusters increased when they were doped with a single Li atom. The hardness of the gold clusters doped with two Li atoms increased significantly for clusters Au2Li2, Au3Li2, Au6Li and Au7Li2, Ag2Li2, Ag4Li2, Ag6Li2 and Ag16Li2. Other Magic Number Clusters were identified.

AB - This study focuses on bimetallic clusters of Aun-1Lix, Agn-1Lix for (n = 2–19, x = 1,2) optimized with the computational Gaussian 09 package using the Ab initio calculations and the density functional theory (DFT) with the hybrid functional B3LYP and the basis set LanL2DZ. The paper presents the calculations of the following stability parameters: vertical ionization potential (VIP), vertical electron affinity (VEA), chemical hardness, chemical potential, second energy difference, the difference between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). An odd-even oscillation tendency was observed. The hardness of the gold clusters increased when they were doped with a single Li atom. The hardness of the gold clusters doped with two Li atoms increased significantly for clusters Au2Li2, Au3Li2, Au6Li and Au7Li2, Ag2Li2, Ag4Li2, Ag6Li2 and Ag16Li2. Other Magic Number Clusters were identified.

KW - Ag clusters doped with Li atoms

KW - Au clusters doped with Li atoms

KW - DFT calculations

KW - Electronic stability parameters

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U2 - 10.1016/j.physe.2018.12.014

DO - 10.1016/j.physe.2018.12.014

M3 - Artículo

AN - SCOPUS:85060347373

SN - 1386-9477

VL - 109

SP - 78

EP - 83

JO - Physica E: Low-Dimensional Systems and Nanostructures

JF - Physica E: Low-Dimensional Systems and Nanostructures

ER -

First-principles calculations of gold and silver clusters doped with lithium atoms

Abstract

Bibliographical note

Keywords

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