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

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

doi:10.1016/j.cplett.2013.03.072

Structures and electronic properties of neutral (CuS)_N clusters (N = 1-6): A DFT approach

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

^*Corresponding author for this work

Departamento de Investigación en Física

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

25 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)_N clusters suitable candidates in the current search of novel nanomaterials for renewable energy sources, specifically in the photocatalysis field.

Original language	English
Pages (from-to)	132-135
Number of pages	4
Journal	Chemical Physics Letters
Volume	570
DOIs	https://doi.org/10.1016/j.cplett.2013.03.072
State	Published - 2013

Bibliographical note

Funding Information:
OJJS acknowledges CONACYT-México for providing a PhD scholarship. APA is grateful to CONACYT for funding through Project 24060.

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10.1016/j.cplett.2013.03.072

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title = "Structures and electronic properties of neutral (CuS)N clusters (N = 1-6): A DFT approach",

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)N clusters suitable candidates in the current search of novel nanomaterials for renewable energy sources, specifically in the photocatalysis field.",

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T2 - A DFT approach

AU - Juárez-Sánchez, Octavio J.

AU - Perez-Peralta, Nancy

AU - Herrera-Urbina, Ronaldo

AU - Sanchez, Mario

AU - Posada-Amarillas, Alvaro

N1 - Funding Information: OJJS acknowledges CONACYT-México for providing a PhD scholarship. APA is grateful to CONACYT for funding through Project 24060.

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AB - 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)N clusters suitable candidates in the current search of novel nanomaterials for renewable energy sources, specifically in the photocatalysis field.

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DO - 10.1016/j.cplett.2013.03.072

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SP - 132

EP - 135

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Structures and electronic properties of neutral (CuS)_N clusters (N = 1-6): A DFT approach

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