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 journalArticlepeer-review

5 Scopus citations


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.

Original languageEnglish
Pages (from-to)78-83
Number of pages6
JournalPhysica E: Low-Dimensional Systems and Nanostructures
StatePublished - 1 May 2019

Bibliographical note

Publisher Copyright:
© 2018 Elsevier B.V.


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


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