Artículos de Revistas

URI permanente para esta colección

https://repositorio.uft.cl/handle/20.500.12254/2436

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Examinando Artículos de Revistas por Materia "1.4.3 - Fisicoquímica||1.3.9 - Otras Especialidades de la Física"

Mostrando 1 - 2 de 2
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    Ítem
    Closed-shell d10–d10 mechanochromic [AuPh(CNPh)]n complex: quantum chemistry electronic and optical properties
    (Royal Society of Chemistry, 2024-01-31) Mendizabal, Fernando
    The electronic structure, spectroscopic properties, and solid state chemistry of monomer and dimers of [AuPh(CNPh)] complex were studied at post-Hartree-Fock (MP2, SCS-MP2, and CC2) and density functional theory levels. The absorption spectra of these complexes were calculated using single excitation time-dependent (TD) methods at DFT, CC2, and SCS-CC2 levels. The influences of the bulk are accounted for at the PBE-D3 level, incorporating dispersion effects. The calculated values agree with the experimental range, where absorption and emission energies reproduce experimental trends with large Stokes shifts. The aurophilic interaction is identified as a key factor influencing the spectroscopic and structural properties of these complexes. The intermetallic interactions were found as the main factor responsible for MMCT electronic transitions in the models studied.
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    Ítem
    Revisiting the potential-energy surface of CnBe3n+2H2n+22+ (n = 2–4) clusters: are planar pentacoordinate carbon structures the global minima?
    (Royal Society of Chemistry, 2023-07-07) Inostroza, Diego
    Using various exploration strategies, in this study, we investigated the potential energy surfaces (PES) of CBe5H5+ and CnBe3n+2H2n+22+ (n = 2-4) clusters. Previous studies proposed that the planar pentacoordinate carbons (ppCs) were the global minima of these clusters. However, our study identified new putative global minima and competitive isomers, refuting some previous assignments. We employed several methods, including evolutive-inspired stochastic approaches guided by "chemical criteria", and ab initio molecular dynamics simulations at elevated temperatures. Our results showed that the size of the scanned population significantly affected the evolutive method and that constrained or guided procedures showed an advantage in identifying better minima for larger systems. This study demonstrated that using multiple complementary strategies can result in a wider variety of minima in a given energy range. Our findings provide valuable insights into exploring the potential energy surfaces of clusters, mainly medium-sized clusters, which could be the connections between small clusters and nanomaterials.