Issue 43, 2019

Effect of the charge state on bare monoicosahedral [Au13]z+ and diphosphine-protected Au13 clusters [Au13(dmpe)5Cl2]z+: structural, electronic and vibrational DFT studies

Abstract

In this paper a GGA-PBE study of [Au13]z+ bare clusters (z = +3, +5) and diphosphine protected [Au13(dmpe)5Cl2]z+ clusters (z = 1, 3) is presented. To explore the application of the [Au13((P(CH3)2CH2)2)5Cl2]3+ cluster as a cisplatin carrier, we have evaluated the adsorption energy of one cisplatin dimer interacting with the complex (0.53 eV). By considering a 1+ charge state, we have determined one cluster featuring a slight reduced HOMO–LUMO gap, with an inner Au13 core heavily distorted (strong charge effects). It is found that the filling/distribution of the superatomic energy levels is affected by the addition of two electrons to the [Au13(dmpe)5Cl2]3+ cluster with a reduction of its symmetry (C1 point group). In addition, the calculated IR and Raman spectra of charged [Au13(dmpe)5Cl2]z+ clusters allow distinguishing them.

Graphical abstract: Effect of the charge state on bare monoicosahedral [Au13]z+ and diphosphine-protected Au13 clusters [Au13(dmpe)5Cl2]z+: structural, electronic and vibrational DFT studies

Supplementary files

Article information

Article type
Paper
Submitted
31 aug 2019
Accepted
10 okt 2019
First published
10 okt 2019

Phys. Chem. Chem. Phys., 2019,21, 23855-23864

Effect of the charge state on bare monoicosahedral [Au13]z+ and diphosphine-protected Au13 clusters [Au13(dmpe)5Cl2]z+: structural, electronic and vibrational DFT studies

A. Wing-Bocanegra and A. Tlahuice-Flores, Phys. Chem. Chem. Phys., 2019, 21, 23855 DOI: 10.1039/C9CP04827H

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