TY - JOUR
T1 - Structures and electronic properties of neutral (CuS)Nclusters (N = 1-6): A DFT approach
AU - Juárez-Sánchez, Octavio J.
AU - Perez-Peralta, Nancy
AU - Herrera-Urbina, Ronaldo
AU - Sanchez, Mario
AU - Posada-Amarillas, Alvaro
PY - 2013/4/15
Y1 - 2013/4/15
N2 - 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.
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)Nclusters suitable candidates in the current search of novel nanomaterials for renewable energy sources, specifically in the photocatalysis field.
U2 - 10.1016/j.cplett.2013.03.072
DO - 10.1016/j.cplett.2013.03.072
M3 - Article
SP - 132
EP - 135
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -