liu.seSearch for publications in DiVA
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Interband transitions in closed-shell vacancy containing graphene quantum dots complexed with heavy metals
Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering. NASU, Ukraine.
Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
2018 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 33, p. 21528-21543Article in journal (Refereed) Published
Abstract [en]

High-performance optical detection of toxic heavy metals by using graphene quantum dots (GQDs) requires a strong interaction between the metals and GQDs, which can be reached through a functionalization/immobilization procedure or doping effect. However, commonly used surface activation approaches induce toxicity into the analysis system and, therefore, are ineligible from the environmental point of view. Here, we show that artificial creation of vacancy-type defects in GQDs can be a helpful means of intentional control of the active sites available for reaction with cadmium (Cd), mercury (Hg) and lead (Pb). Using restricted density functional theory (DFT) and time-dependent DFT (TD-DFT) methods, we predict the effect of vacancy complexes not previously studied to describe the binding ability of GQDs towards metal adsorbates. We also show that the interband absorption in closed-shell GQDs complexed with Cd, Hg and Pb is strongly dependent on the vacancy type and can be efficiently tuned to attain the desired coloration of the analysis system. The results suggest that the vacancy defects play an important role in governing the hybridization between locally-excited (LE) and charge-transfer (CT) states of the GQDs. Based on the molecular orbital analysis and in-depth knowledge of excited states, the mechanisms underlying the interband absorption are discussed.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2018. Vol. 20, no 33, p. 21528-21543
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-151475DOI: 10.1039/c8cp03306dISI: 000443280900030PubMedID: 30094428OAI: oai:DiVA.org:liu-151475DiVA, id: diva2:1250673
Note

Funding Agencies|VR grant [621-2014-5805]; SSF [SSF GMT14-0077, SSF RMA15-0024]; Wallenberg foundation; Angpanneforeningens Forskningsstiftelse [16-541]

Available from: 2018-09-24 Created: 2018-09-24 Last updated: 2018-10-22

Open Access in DiVA

fulltext(6199 kB)79 downloads
File information
File name FULLTEXT01.pdfFile size 6199 kBChecksum SHA-512
43299bbba7b97e4c404973b20681a24c5369e2e8a05fb79bdb2de564e88d44591ad2e1e9284636e1b3182ed09e5a425775bf0806662cca9317adef205d346431
Type fulltextMimetype application/pdf

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Shtepliuk, IvanYakimova, Rositsa
By organisation
Semiconductor MaterialsFaculty of Science & Engineering
In the same journal
Physical Chemistry, Chemical Physics - PCCP
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar
Total: 79 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 56 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf