geometrical structures and electronic properties of ga6 and ga5x (x = b, c, n, o, f, al, si, p, s, cl) clusters

Clicks: 210
ID: 197655
2018
Free PDF
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
Emerging

Ranked #336 of 461 articles by views in Nature Materials

Most read Least read

Bar heights use a square-root scale. Only the 120 most-read articles are drawn; the journal has 461 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
Based on the unbiased CALYPSO (Crystal structure Analysis by Particle Swarm Optimization) structure searching method in combination with density functional theory (DFT), the geometrical structures and electronic properties are investigated theoretically for Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) clusters. The PBE0 exchange-correlation functional and the 6-311G(d) basis set is carried out to determine global minima on potential energy surfaces. The relative stabilities of the clusters are examined by the binding energies and substitution reaction. Following the predictions of the Jellium model, the Ga5B cluster with the 18 valence electrons is the most stable structure. At last, with the obtained lowest energy structures, some physical properties such as electrons transfer, molecular orbitals, and total and partial densities of states are discussed, respectively.
Reference Key
hu2018materialsgeometrical Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Yanfei Hu;Guangfu Ji;Yachuan Yao;Jiaonan Yuan;Weisen Xu
Journal Nature Materials
Year 2018
DOI
10.3390/ma11040552
URL
http://www.mdpi.com/1996-1944/11/4/552
Keywords
Density functional theory electronics civil engineering (general)microscopydescriptive and experimental mechanics nuclear engineeringengineering (general) multiwfntechnologyelectrical engineering

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.