You are currently on a failover version of the Materials Cloud Archive hosted at CINECA, Italy.
Click here to access the main Materials Cloud Archive.
Note: If the link above redirects you to this page, it means that the Archive is currently offline due to maintenance. We will be back online as soon as possible.
This version is read-only: you can view published records and download files, but you cannot create new records or make changes to existing ones.

2D pentagonal-graphene and pentagonal-silicene sheets engineered for the detection of DNA nucleobases for genetic biomarker: A DFT study

Dublin Core Export

<?xml version='1.0' encoding='utf-8'?>
<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Hassan, Arzoo</dc:creator>
  <dc:creator>Mehmood, Andleeb</dc:creator>
  <dc:creator>Younis, Umer</dc:creator>
  <dc:creator>Ghazanfar, Mahmood Ahmad</dc:creator>
  <dc:creator>Wang, Yong</dc:creator>
  <dc:creator>Tian, Xiaoqing</dc:creator>
  <dc:creator>Sun, Qing-Feng</dc:creator>
  <dc:date>2024-07-26</dc:date>
  <dc:description>The deposited structure models of DNA adsorbed on prisitne PG/p-Si and metal (Au/W) doped PG/p-Si sheets, have been subjected to first principles calculations  based on DFT (PBE+vdW). The calculated binding affinity on PG and p-Si surface by M062X/6-31G* level of theory and adsorption energies by DFT predicts that PG has higher sensitivity towards DNA nucleic bases compared to p-Si with evident changes in their band structure properties.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2024.112</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:cw-ct</dc:identifier>
  <dc:identifier>mcid:2024.112</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2273</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>DFT</dc:subject>
  <dc:subject>electronic structure</dc:subject>
  <dc:subject>2D materials</dc:subject>
  <dc:title>2D pentagonal-graphene and pentagonal-silicene sheets engineered for the detection of DNA nucleobases for genetic biomarker: A DFT study</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>