Relative Populations and IR Spectra of Cu38 Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations

dc.creatorBuelna-García, Carlos Emiliano
dc.creatorCastillo-Quevedo, Cesar
dc.creatorQuiroz-Castillo, Jesus Manuel
dc.creatorParedes-Sotelo, Edgar
dc.creatorCortez-Valadez, Manuel
dc.creatorMartin-del-Campo-Solis, Martha Fabiola
dc.creatorLópez-Luke, Tzarara
dc.creatorUtrilla-Vázquez, Marycarmen
dc.creatorMendoza-Wilson, Ana Maria
dc.creatorRodríguez-Kessler, Peter L.
dc.creatorVazquez-Espinal, Alejandro
dc.creatorPan, Sudip
dc.creatorde Leon-Flores, Aned
dc.creatorMis-May, Jhonny Robert
dc.creatorRodríguez-Domínguez, Adán R.
dc.creatorMartínez-Guajardo, Gerardo
dc.creatorCabellos, Jose Luis
dc.date2024-04-10T05:54:26Z
dc.date2024-04-10T05:54:26Z
dc.date2022
dc.date.accessioned2024-07-17T21:11:39Z
dc.date.available2024-07-17T21:11:39Z
dc.identifier10.3389/fchem.2022.841964
dc.identifier22962646
dc.identifierhttps://hdl.handle.net/20.500.12728/10849
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/9509127
dc.descriptionThe relative populations of Cu38 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 entropy-driven isomer distributions of Cu38 clusters and the effect of temperature on their IR spectra. An extensive, systematic global search is performed on the potential and free energy surfaces of Cu38 using a two-stage strategy to identify the lowest-energy structure and its low-energy neighbors. The effects of temperature on the populations and IR spectra are considered via Boltzmann factors. The computed IR spectrum of each isomer is multiplied by its corresponding Boltzmann weight at finite temperature. Then, they are summed together to produce a final temperature-dependent, Boltzmann-weighted spectrum. Our results show that the disordered structure dominates at high temperatures and the overall Boltzmann-weighted spectrum is composed of a mixture of spectra from several individual isomers. Copyright © 2022 Buelna-García, Castillo-Quevedo, Quiroz-Castillo, Paredes-Sotelo, Cortez-Valadez, Martin-del-Campo-Solis, López-Luke, Utrilla-Vázquez, Mendoza-Wilson, Rodríguez-Kessler, Vazquez-Espinal, Pan, de Leon-Flores, Mis-May, Rodríguez-Domínguez, Martínez-Guajardo and Cabellos.
dc.descriptionConsejo Nacional de Ciencia y Tecnología, CONACYT, (1008864, 860052)
dc.formatapplication/pdf
dc.formatapplication/msword
dc.languageen
dc.publisherFrontiers Media S.A.
dc.subjectCu-nanoclusters
dc.subjectDFT
dc.subjectgenetic-algorithm
dc.subjectIR
dc.subjectnanothermodynamics
dc.subjectrelative populations
dc.subjecttemperature
dc.titleRelative Populations and IR Spectra of Cu38 Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations
dc.typeArticle


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