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Arrhenius Plots02:34

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The Arrhenius equation relates the activation energy and the rate constant, k, for chemical reactions. In the Arrhenius equation, k = Ae−Ea/RT, R is the ideal gas constant, which has a value of 8.314 J/mol·K, T is the temperature on the kelvin scale, Ea is the activation energy in J/mole, e is the constant 2.7183, and A is a constant called the frequency factor, which is related to the frequency of collisions and the orientation of the reacting molecules.
The Arrhenius equation can be used...
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  11. Exploration Of Free Energy Surface Of The Au10 Nanocluster At Finite Temperature

Exploration of Free Energy Surface of the Au10 Nanocluster at Finite Temperature

Francisco Eduardo Rojas-González1, César Castillo-Quevedo2, Peter Ludwig Rodríguez-Kessler3

  • 1Departamento de Física, Edificio 3F, Universidad de Sonora, Hermosillo 83000, Sonora, Mexico.

Molecules (Basel, Switzerland)
|July 27, 2024

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View abstract on PubMed

Summary
This summary is machine-generated.

Understanding gold nanocluster properties requires finite temperature analysis. This study reveals the dominant 2D structure for Au10 clusters and validates experimental data, offering insights into their bonding.

Area of Science:

  • Computational Chemistry and Materials Science
  • Nanotechnology and Cluster Physics

Background:

  • Functional materials operate at finite temperatures, yet energy computations often neglect this, limiting property exploration.
  • The structural and electronic properties of gold nanoclusters (Au10) are crucial for their applications but are not fully understood at realistic temperatures.

Purpose of the Study:

  • To investigate the potential and free energy surface of neutral Au10 nanoclusters at finite temperatures.
  • To determine the dominant low-energy structures and analyze their thermal population and vibrational spectra.
  • To elucidate the chemical bonding characteristics within low-energy Au10 structures.

Main Methods:

  • Employed a genetic algorithm combined with density functional theory (DFT) and nanothermodynamics for finite temperature calculations.
Keywords:
Au clusterBoltzmann factorsDLPNO-CCSD(T)Gibbs free energy

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  • Included relativistic effects (ZORA) and dispersion corrections (D3BJ).
  • Performed chemical bonding analysis using Quantum Theory of Atoms in Molecules (QTAIM) and Adaptive Natural Density Partitioning (AdNDP).

    • Main Results:

    • The lowest energy structure predicted by DFT at zero temperature differs from that calculated at the higher accuracy DLPNO-CCSD(T) level.
    • A 2D elongated hexagon configuration is the dominant structure for Au10 clusters between 50-800 K.
    • Computed infrared (IR) Boltzmann spectra at 100 K show good agreement with experimental data.
    • Chemical bonding analysis indicates that Au-Au bonds in the dominant structure primarily involve 6s orbitals, with negligible participation from d orbitals.

    Conclusions:

    • Finite temperature effects significantly influence the structural preferences of Au10 nanoclusters, favoring 2D configurations.
    • The study validates theoretical predictions with experimental IR spectra, enhancing confidence in the computational methodology.
    • The bonding mechanism in Au10 clusters is predominantly driven by s-orbital electrons.
    IR spectra
    QTAIM
    adaptive natural density partitioning
    chemical bonding analysis
    density functional theory
    effects relativistic
    enthalpy
    entropy
    genetic algorithm
    global minimum
    nanothermodynamics
    quantum statistical mechanics
    temperature
    thermochemistry
    zero-order regular approximation