Au26-35: A Special Geometrical Structure of Au33 (D2) Cluster with Highly Occupied - 14 Pairs of Double-State Degeneracy
Published on: 30th December, 2022
In this article, an interesting phenomenon has described the geometries and vibrational frequency of the stable AuN clusters with N = 26 to 35. We have found nine out of ten clusters are having the very same C1 symmetry, except the cluster N = 33 (D2). The finite-differentiation method has been implemented within the density-functional tight-binding (DFTB) approach. The effects of the range of interatomic forces were calculated and the desired set of system eigenfrequencies (3N-6) are obtained by diagonalization of the symmetric positive semidefinite Hessian matrix. Mainly, we have observed the vibrational spectra and the range comes in between 2.04 and 347.32 cm−1 at ground state, ∆E = 0. Most significantly, all the clusters have revealed double-state degeneracy. The vibrational spectrum is strongly dependent upon the size, shape, and structure, at the same time, the stretching and the bending mode of the atoms with respect to the bond length plays a major role. We have compared some of our results, which have an excellent agreement, with the less availability of the experimental and the theoretical predictions.
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