A theoretical study on the geometry and spectroscopic properties of ground-state and local minima isomers of (CuS)n=2-6 clusters
Journal article, 2018

Spectroscopic properties of gas-phase copper sulfide clusters (CuS) n (n = 2–6) are calculated using Density Functional Theory (DFT) and time-dependent (TD) DFT approaches. The energy landscape of the potential energy surface is explored through a basin-hopping DFT methodology. Ground-state and low-lying isomer structures are obtained. The global search was performed at the B3PW91/SDD level of theory. Normal modes are calculated to validate the existence of optimal cluster structures. Energetic properties are obtained for the ground-state and isomer clusters and their relative energies are evaluated for probing isomerization. This is a few tenths of an eV, except for (CuS) 2 cluster, which presents energy differences of ∼1 eV. Notable differences in the infrared spectra exist between the ground-state and first isomer structures, even for the (CuS) 5 cluster, which has in both configurations a core copper pyramid. TDDFT provides the simulated absorption spectrum, presenting a theoretical description of optical absorption bands in terms of electronic excitations in the UV and visible regions. Results exhibit a significant dependence of the calculated UV/vis spectra on clusters size and shape regarding the ground state structures. Optical absorption is strong in the UV region, and weak or forbidden in the visible region of the spectrum.

CuS clusters

Spectroscopic properties

Structural isomerization

Ab initio global optimization


Jonathan C. Luque-Ceballos

Departamento de Investigación en Física

Alvaro Posada Borbon

Chalmers, Physics, Chemical Physics

Ronaldo Herrera-Urbina

University of Sonora

R. Aceves

University of Sonora

J. Octavio Juárez-Sánchez

University of Sonora

A. Posada-Amarillas

University of Sonora

Physica E: Low-Dimensional Systems and Nanostructures

1386-9477 (ISSN)

Vol. 97 1-7

Subject Categories

Atom and Molecular Physics and Optics

Other Physics Topics

Theoretical Chemistry



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