Temperature and isomeric effects in nanoclusters

Physical Chemistry Chemical Physics : PCCP
Valeri G Grigoryan, Michael Springborg

Abstract

The canonical thermodynamics of clusters is determined quantum mechanically in the general case of multiple minima of the potential energy surface (PES) using the superposition approximation. As an illustration of the consequences of our approach, we study in detail the thermodynamic properties of CuN clusters with N from 2 to 150 as a function of cluster size, temperature, and number of isomers. Thereby, for instance, solid-solid transition temperatures for several cluster sizes are determined. We show that the cluster vibrations have a strong impact on the stability of the clusters and that this can be observed not only at medium and high temperatures but also at low temperatures and even at T = 0 K. Thus, including zero-point corrections can change the relative energetic ordering of different isomers. This isomeric effect results in an oscillatory dependence of the heat capacity on cluster size at moderate and high temperatures. Moreover, for the identification of magic clusters at non-vanishing temperature, the Helmholtz free energy is analyzed as a function of cluster size and temperature within a one-, two-, and three-minima model of the PES. Thereby, we demonstrate that the concept of magic clusters is strongly temperatu...Continue Reading

References

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Citations

May 20, 2021·The Journal of Physical Chemistry. a·Luis E Gálvez-GonzálezLauro Oliver Paz-Borbón
Jul 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Carlos Emiliano Buelna-GarcíaJose Luis Cabellos

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