Theoretical Prediction of Structures, Vibrational Circular Dichroism, and Infrared Spectra of Chiral Be4B8 Cluster at Different Temperatures
Carlos Emiliano Buelna-Garcia,Eduardo Robles-Chaparro,Tristan Parra-Arellano,Jesus Manuel Quiroz-Castillo,Teresa del-Castillo-Castro,Gerardo Martínez-Guajardo,Cesar Castillo-Quevedo,Aned de-Leon-Flores,G. Anzueto-Sánchez,Martha Fabiola Martin-del-Campo-Solis,Ana María Mendoza-Wilson,Alejandro Vásquez-Espinal,José Luis Cabellos +12 more
TLDR
In this paper, the probability of the occurrence of one particular Be4B8 isomer at temperature T is estimated by employing Gibbs free energy computed within the framework of quantum statistical mechanics and nanothermodynamics, and an exhaustive and efficient exploration of the potential/free energy surfaces is carried out using a multi-level multistep global genetic algorithm search coupled with DFT.Abstract:
Lowest-energy structures, the distribution of isomers, and their molecular properties depend significantly on geometry and temperature. Total energy computations using DFT methodology are typically carried out at a temperature of zero K; thereby, entropic contributions to the total energy are neglected, even though functional materials work at finite temperatures. In the present study, the probability of the occurrence of one particular Be4B8 isomer at temperature T is estimated by employing Gibbs free energy computed within the framework of quantum statistical mechanics and nanothermodynamics. To identify a list of all possible low-energy chiral and achiral structures, an exhaustive and efficient exploration of the potential/free energy surfaces is carried out using a multi-level multistep global genetic algorithm search coupled with DFT. In addition, we discuss the energetic ordering of structures computed at the DFT level against single-point energy calculations at the CCSD(T) level of theory. The total VCD/IR spectra as a function of temperature are computed using each isomer’s probability of occurrence in a Boltzmann-weighted superposition of each isomer’s spectrum. Additionally, we present chemical bonding analysis using the adaptive natural density partitioning method in the chiral putative global minimum. The transition state structures and the enantiomer–enantiomer and enantiomer–achiral activation energies as a function of temperature evidence that a change from an endergonic to an exergonic type of reaction occurs at a temperature of 739 K.read more
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Vibrational Characterization and Molecular Electronic Investigations of 2-acetyl-5-methylfuran using FT-IR, FT-Raman, UV–VIS, NMR, and DFT Methods
Victoria M. Bassey,Chioma G. Apebende,Precious S. Idante,Hitler Louis,Wilfred Emori,Chun-Ru Cheng,John A. Agwupuye,Tomsmith O. Unimuke,Kun Wei,Fredrick C. Asogwa +9 more
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Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster.
Cesar Castillo-Quevedo,Carlos Emiliano Buelna-Garcia,Edgar Paredes-Sotelo,Eduardo Robles-Chaparro,Edgar Oswaldo Zamora-González,Martha Fabiola Martin-del-Campo-Solis,Jesus Manuel Quiroz-Castillo,Teresa del-Castillo-Castro,Gerardo Martínez-Guajardo,Aned de-Leon-Flores,M. Cortez-Valadez,Filiberto Ortiz-Chi,Tulio Gaxiola,Santos Jesús Castillo,Alejandro Vásquez-Espinal,Sudip Pan,José Luis Cabellos +16 more
TL;DR: In this article, the lowest energy structure of bare Cu13 nanoclusters as a pair of enantiomers at room temperature is reported, and the enantiomerization energy for the interconversion from minus to plus structures in the chiral putative global minimum for temperatures ranging from 20 to 1300 K.
Journal ArticleDOI
Exploring AuRh Nanoalloys: A Computational Perspective on the Formation and Physical Properties
TL;DR: In this paper , the formation of AuRh nanoalloys in the gas phase was studied by means of molecular dynamics calculations, exploring three possible formation processes: one-by-one growth, coalescence, and nanodroplets annealing.
Journal ArticleDOI
Relative Populations and IR Spectra of Cu38 Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations
Carlos Emiliano Buelna-Garcia,Cesar Castillo-Quevedo,Jesus Manuel Quiroz-Castillo,E. Paredes-Sotelo,M. Cortez-Valadez,Martha Fabiola Martin-del-Campo-Solis,Tzarara López-Luke,Marycarmen Utrilla-Vázquez,Ana María Mendoza-Wilson,P.L. Rodríguez-Kessler,Alejandro Vazquez-Espinal,Sudip Pan,Aned de Leon-Flores,Jhonny Robert Mis-May,A.R. Rodríguez-Domínguez,Gerardo Martínez-Guajardo,José Luis Cabellos +16 more
TL;DR: In this article , 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.
Journal ArticleDOI
Insights into structural, spectroscopic, and hydrogen bonding interaction patterns of nicotinamide–oxalic acid (form I) salt by using experimental and theoretical approaches
TL;DR: In this article , the authors used density functional theory (DFT) methodology to perform all theoretical calculations by using the B3LYP/6-311++G (d, p) functional/basis set.
References
More filters
Journal ArticleDOI
Optimization by Simulated Annealing
TL;DR: There is a deep and useful connection between statistical mechanics and multivariate or combinatorial optimization (finding the minimum of a given function depending on many parameters), and a detailed analogy with annealing in solids provides a framework for optimization of very large and complex systems.
Journal ArticleDOI
Equation of state calculations by fast computing machines
TL;DR: In this article, a modified Monte Carlo integration over configuration space is used to investigate the properties of a two-dimensional rigid-sphere system with a set of interacting individual molecules, and the results are compared to free volume equations of state and a four-term virial coefficient expansion.
Journal ArticleDOI
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
Journal ArticleDOI
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
TL;DR: A large set of more than 300 molecules representing all elements-except lanthanides-in their common oxidation states was used to assess the quality of the bases all across the periodic table, and recommendations are given which type of basis set is used best for a certain level of theory and a desired quality of results.
Journal ArticleDOI
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Carlo Adamo,Vincenzo Barone +1 more
TL;DR: In this paper, an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so-called PBE generalized gradient functional with a predefined amount of exact exchange is presented.