Towards ultra small noble metal nanoparticles: testing Jellium model for ligand protected copper and silver M13 core nanoparticles

Abstract

The bare M and ligand-protected nanoparticles M(25)(SR) and M(13)(PR)(10)Cl (M = Au, Ag, Cu) are investigated using the density functional theory. There are strong interactions between the metal core atoms and the ligands. It is found that the electronic structures agree well with the Jellium model for gold and copper nanoparticles. The superatoms's S and P orbitals are shown. However for silver ones, as the adding of the ligands, the S orbital of the nanoparticle disappears. The binding energy of these nanoparticles are also obtained by our calculation. The Au nanoparticles are most stable, the Cu ones take second place, and the Ag ones are the third stable. Our results could be essential for further understanding of the properties of ligand-protected isolated superatoms.

Coinage Metal Superatomic Cores: Insights into Their Intrinsic Stability and Optical Properties from Relativistic DFT Calculations

“…The calculated data exhibit a shorter M–M separation for copper, followed by the gold structures. Silver clusters denote larger M–M distances in the series . From the 2‐ je [M 4 ] 2+ cluster, the 8‐ je [M 8 ] structure can be obtained by addition of four capping atoms to the M 4 core.…”

Cluster–π electronic interaction in a superatomic Au13 cluster bearing σ-bonded acetylide ligands

“…17 Herein we report the first experimental evidence of electronic interaction between a polyhedral gold core and a σ-bonded π-unit in the absorption spectrum of a phenylethynyl-modified Au 13 cluster with an icosahedral geometry and superatomic 8-electron system. [19][20][21][22] We have also investigated its electronic structure based on DFT calculations, which support the presence of electronic interaction between the superatomic gold core and π-conjugated units.Regioselective introduction of two alkynyl ligands on the surface of the icosahedral Au 13 skeleton was achieved by the ligand-exchange reaction of a dichloro-substituted Au 13 cluster cation ([Au 13 (dppe) 5 Cl 2 ](PF 6 ) 3 , 1·(PF 6 ) 3 ), which was synthesized according to the HCl-mediated post-synthetic method. 20 The reaction cleanly proceeded by employing excess amounts of terminal alkynes and base (sodium methoxide), and the complete ligand exchange was verified by electrospray ionization mass spectrometry (ESI-MS) analysis of the reaction mixture.…”

Antimicrobial, antioxidant, anti-glycation and toxicity studies on silver nanoparticles synthesized using Rosa damascena flower extract

“…Nanomaterials have attracted considerable attention due to their unique properties and a wide spectrum of applications. The most applied noble metal NPs include gold (Au), silver (Ag), palladium (Pd) and, platinum (Pt) (1)(2)(3). Ag NPs have been investigated in the medicinal field for their antibacterial, antifungal, antiviral, antioxidant, anti-inflammatory, anti-angiogenesis, antiplatelet and, antitumor anticoagulant, thrombolytic, antidiabetic, anticancer activities (4-10), The properties of NPs can be easily altered according to their morphological features such as size and shape, and chemical bonding features at the surface of the particle (11).…”