Relative Populations and IR Spectra of Cu(38) Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations

The relative populations of Cu(38) isomers depend to a great extent on the temperature. Density functional theory and nanothermodynamics can be combined to compute the geometrical optimization of isomers and their spectroscopic properties in an approximate manner. In this article, we investigate ent...

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Detalles Bibliográficos
Autores principales: Buelna-García, Carlos Emiliano, Castillo-Quevedo, Cesar, Quiroz-Castillo, Jesus Manuel, Paredes-Sotelo, Edgar, Cortez-Valadez, Manuel, Martin-del-Campo-Solis, Martha Fabiola, López-Luke, Tzarara, Utrilla-Vázquez, Marycarmen, Mendoza-Wilson, Ana Maria, Rodríguez-Kessler, Peter L., Vazquez-Espinal, Alejandro, Pan, Sudip, de Leon-Flores, Aned, Mis-May, Jhonny Robert, Rodríguez-Domínguez, Adán R., Martínez-Guajardo, Gerardo, Cabellos, Jose Luis
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8921525/
https://www.ncbi.nlm.nih.gov/pubmed/35300385
http://dx.doi.org/10.3389/fchem.2022.841964

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