Effect of Charge and Phosphine Ligands on the Electronic Structure of the Au Cluster.

Clicks: 306
ID: 22940
2019
Article Quality & Performance Metrics
Overall Quality
Not rated
Combines reader engagement with the AI quality analysis. This article has not been analysed, so there is no overall score — reader engagement is measured and shown alongside.
AI Quality Assessment
Not analyzed
Readership in this journal
Steady

Ranked #131 of 475 articles by views in ACS omega

Most read Least read

Bar heights use a square-root scale. Only the 120 most-read articles are drawn; the journal has 475 in total.

Mint this article as an NFT
Not yet minted

Create a permanent, verifiable on-chain record of this article on the Scimatic Network. The NFT is held in your Journament account, and you can withdraw it to your own wallet at any time.

5 SUSD one-off · no wallet required
Sign in to mint
Abstract
In this work, we use density functional theory calculations with a hybrid exchange-correlation functional and effective core pseudopotentials to determine the geometry of bare and phosphine-protected Au nanoclusters and characterize their electronic structure. Au clusters were bonded to four and eight PH ligands in order to evaluate the effect of ligand concentration on the electronic structure, while different positional configurations were also tried for four ligands attached to the cluster. We show that the neutral clusters become more nucleophilic as the ligands bind to the clusters at stable sites. The ground-state planar configuration of Au is maintained depending on the concentration and position of ligands. The effect of ionizing to the +2 charge state results in disruption of planar geometry in some cases because of inoccupation of a molecular orbital with the Au-Au bonding character. Natural bond order charge analyses showed that Au atoms oxidize upon ionization, instead of phosphine. The net positive charge makes the clusters more electrophilic with a capacity to absorb electrons from nucleophiles depending on the concentration and position of ligands and on the concentration of low-coordinated gold atoms. Besides, ionization energies and electron affinities were calculated through different mechanisms, finding that both variables are much higher for charged systems and change inversely with the concentration of ligands.
Reference Key
burgos2019effectacs Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Burgos, Juan C;Mejía, Sol M;Metha, Gregory F;
Journal ACS omega
Year 2019
DOI
10.1021/acsomega.9b00225
URL
Keywords Keywords not found

Citations

No citations found. To add a citation, contact the admin at info@scimatic.org

Comments

No comments yet. Be the first to comment on this article.