band structure of fcc-c60 solid state crystal study

Clicks: 235
ID: 186073
2009
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
Popular

Ranked #23 of 100 articles by views in inorganica chimica acta

Most read Least read

Bar heights use a square-root scale.

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
We studied the architecture of the C60 cluster to drive its atomic positions which can be seen at room temperature. We then used the obtained carbon positions as a basis set for the fcc structure to construct the fcc-C60 compound. Self consistent calculations were performed based on the density functional theory (DFT) utilizing the accurate WIEN2K code to solve the single-particle Kohen-Sham equation within the augmented plane waves plus local orbital (APW+lo) method. The cohesive energy has been found to be 1.537 eV for the fcc-C60 . The calculated small cohesive energy that results from the weak Van der Waals-London interactions among a C60 cluster with its nearest neighbors is in good agreement with experiment. The electron densities of states (DOSs) were calculated for a C60 macromolecule as well as the fcc-C60 compound and the results were compared with each other. The band gap from DOS calculations has been found to be 0.7 eV. Band structures were also calculated within the generalized gradient approximation (GGA). The band structure calculation results in 1.04 eV for the direct band gap. Two kinds of σ and π bonds were determined in the band structure. Our results are in good agreement with experiment and pseudopotential calculations.
Reference Key
javanbakht2009iranianband Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;S Javanbakht;S Jalali Asadabadi
Journal inorganica chimica acta
Year 2009
DOI
DOI not found
URL
http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-409&slc_lang=en&sid=1
Keywords
Density functional theory charge density

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.