0000000000225200
AUTHOR
Rosalba Juarez-mosqueda
showing 5 related works from this author
Stability, electronic structure, and optical properties of protected gold-doped silver Ag29−xAux (x = 0–5) nanoclusters
2017
In this work, we used density functional theory (DFT) and linear response time-dependent DFT (LR-TDDFT) to investigate the stability, electronic structure, and optical properties of Au-doped [Ag29-xAux(BDT)12(TPP)4]3- nanoclusters (BDT: 1,3-benzenedithiol; TPP triphenylphosphine) with x = 0-5. The aim of this work is to shed light on the most favorable doped structures by comparing our results with previously published experimental data. The calculated relative energies, ranging between 0.8 and 10 meV per atom, indicate that several doped Ag29-xAux nanoclusters are likely to co-exist at room temperature. However, only the Au-doped [Ag29-xAux(BDT)12(TPP)4]3- nanoclusters that have direct bon…
Analysis of the Electronic Structure of Non-Spherical Ligand-Protected Metal Nanoclusters: The Case of a Box-Like Ag67
2016
In this work we introduce a new strategy to investigate the electronic shell structure of ligand-protected metal nanoclusters of polyhedral core shape. The central idea is to identify the symmetry of the Kohn–Sham molecular orbitals of an atomistic structure based on their projection onto the electronic states of a jellium system with a similar shape of the background charge density. Herein, we study the connection between a reduced atomistic model of the recently reported box-like [Ag67(SR)32(PR3)8]3+ nanocluster and a jellium box consisting of 32 free electrons. With this approach, we determine the symmetry of electronic states of the metal core and identify those that are involved in the…
[Ag67(SPhMe2)32(PPh3)8]3+: Synthesis, Total Structure, and Optical Properties of a Large Box-Shaped Silver Nanocluster
2016
Engineering the surface ligands of metal nanoparticles is critical in designing unique arrangements of metal atoms. Here, we report the synthesis and total structure determination of a large box-shaped Ag67 nanocluster (NC) protected by a mixed shell of thiolate (2,4-dimethylbenzenethiolate, SPhMe2) and phosphine (triphenylphosphine, PPh3) ligands. Single crystal X-ray diffraction (SCXRD) and electrospray ionization mass spectrometry (ESI-MS) revealed the cluster formula to be [Ag67(SPhMe2)32(PPh3)8]3+. The crystal structure shows an Ag23 metal core covered by a layer of Ag44S32P8 arranged in the shape of a box. The Ag23 core was formed through an unprecedented centered cuboctahedron, i.e.,…
Ab initio molecular dynamics studies of Au38(SR)24 isomers under heating
2019
Despite the great success in achieving monodispersity for a great number of monolayer-protected clusters, to date little is known about the dynamics of these ultra-small metal systems, their decomposition mechanisms, and the energy that separates their structural isomers. In this work, we use density functional theory (DFT) to calculate and compare the ground state energy and the Born-Oppenheimer molecular dynamics of two well-known Au 38 (SCH 2 CH 2 Ph) 24 nanocluster isomers. The aim is to shed light on the energy difference between the two clusters isomers and analyze their decomposition mechanisms triggered by high temperatures. The results demonstrate that the energy that separates the…
CCDC 1521591: Experimental Crystal Structure Determination
2016
Related Article: Mohammad J. Alhilaly, Megalamane S. Bootharaju, Chakra P. Joshi, Tabot M. Besong, Abdul-Hamid Emwas, Rosalba Juarez-Mosqueda, Sami Kaappa, Sami Malola, Karim Adil, Aleksander Shkurenko, Hannu Häkkinen, Mohamed Eddaoudi, and Osman M. Bakr|2016|J.Am.Chem.Soc.|138|14727|doi:10.1021/jacs.6b09007