Structures and electronic properties of neutral (CuS)<inf>N</inf>clusters (N = 1-6): A DFT approach

Octavio J. Juárez-Sánchez, Nancy Perez-Peralta, Ronaldo Herrera-Urbina, Mario Sanchez, Alvaro Posada-Amarillas

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

Neutral copper sulfide clusters were analyzed using the Coalescence Kick global optimization method to explore their potential energy surface minima combined with a DFT approach at the B3LYP/def2-TZVP level. This allowed us to locate the ground state configurations and low-lying isomers. Ionization energies, electron affinities and HOMO-LUMO gaps were studied for the ground state configurations to develop a deeper understanding on the semiconductor nature. The calculated HOMO-LUMO gaps are in the energy range of 1.3-3.3 eV, which make (CuS)Nclusters suitable candidates in the current search of novel nanomaterials for renewable energy sources, specifically in the photocatalysis field.
Original languageAmerican English
Pages (from-to)132-135
Number of pages4
JournalChemical Physics Letters
DOIs
StatePublished - 15 Apr 2013

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