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Abstract

Research Article

Au26-35: A Special Geometrical Structure of Au33 (D2) Cluster with Highly Occupied - 14 Pairs of Double-State Degeneracy

K Vishwanathan*

Published: 30 December, 2022 | Volume 6 - Issue 1 | Pages: 063-080

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.

Read Full Article HTML DOI: 10.29328/journal.aac.1001035 Cite this Article Read Full Article PDF

Keywords:

Gold atomic clusters; Density-Functional Tight-Binding (DFTB) approach; Finite-difference Method; Force Constants (FCs) and Vibrational spectrum

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Assistant Professor, UCLAS Uttaranchal University, Dehradun, India

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University of Agriculture, Pakistan

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Leonid Feldman

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Ekiti State University, Nigeria

Adebukola Ajite

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BS, PharmD., MBA, CPHIMS, FHIMSS, Adjunct Professor, Global Healthcare Management, MCPHS University, Chief Strategy Offi cer, MedicaSoft, Senior Advisor, National Health IT (NHIT) Collaborative for Underserved, New York HIMSS, National Liaison, Health 2.0 Boston, Past Chair, Chair Innovation, USA

Helen Figge

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Ph.D, Boston University Department of Communication Sciences and Disorders and Knowledge Research Institute, Inc., 2131 Reflection Bay Drive, Arlington, Texas 76013, USA

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Ayman M Abu Mustafa

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Department of Agricultural Economics, Agribusiness and Extension, Kwame Nkrumah University of Science and Technology, Kumasi, Ghana

Akowuah Jones Asafo

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