Exploration of Free Energy Surface of the Au Nanocluster at Finite Temperature.

The first step in comprehending the properties of Au clusters is understanding the lowest energy structure at low and high temperatures. Functional materials operate at finite temperatures; however, energy computations employing density functional theory (DFT) methodology are typically carried out at zero temperature, leaving many properties unexplored. This study explored the potential and free energy surface of the neutral Au nanocluster at a finite temperature, employing a genetic algorithm coupled with DFT and nanothermodynamics.

Structural Analysis of Cu and Cu Ions in Zeolite as a Nanoreactor with Antibacterial Applications.

In this work, we report the structural analysis of Cu and Cu ions in zeolite as a nanoreactor with antibacterial applications. A simple one-step process was implemented to obtain Cu ions in zeolite A (ZA4) by controlling the temperature in the solutions to guarantee the ions' stability. Samples were characterized by scanning electron microscopy, energy-dispersive X-ray spectroscopy, and Fourier transform infrared (FT-IR) spectroscopy, showing the characteristic zeolite elements as well as the characteristic bands with slight modifications in the chemical environment of the zeolite nanoreactor attributed to Cu ions by FT-IR spectroscopy.

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

The relative populations of Cu 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 Cu clusters and the effect of temperature on their IR spectra.

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu Cluster.

In this study, we report the lowest energy structure of bare Cu nanoclusters as a pair of enantiomers at room temperature. Moreover, we compute 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. Additionally, employing nanothermodynamics, we compute the probabilities of occurrence for each particular isomer as a function of temperature.

Effects of tetraethyl orthosilicate (TEOS) on the light and temperature stability of a pigment from Beta vulgaris and its potential food industry applications.

A novel, simple and inexpensive modification method using TEOS to increase the UV light, pH and temperature stability of a red-beet-pigment extracted from Beta vulgaris has been proposed. The effects on the molecular structure of betalains were studied by FTIR spectroscopy. The presence of betacyanin was verified by UV-Vis spectroscopy and its degradation in modified red-beet-pigment was evaluated and compared to the unmodified red-beet-pigment; performance improvements of 88.