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Tuning Cd adsorption behaviours on graphene by introducing defects: a first-principles study

TitleTuning Cd adsorption behaviours on graphene by introducing defects: a first-principles study
Publication TypeJournal Article
Year of Publication2017
AuthorsLiao, J, Yang, L, Wang, CZ, Lin, S
JournalMaterials Technology
Volume32
Pagination840-844
Type of ArticleArticle
ISBN Number1066-7857
Accession NumberWOS:000416738400002
Keywordsadsorption, augmented-wave method, basis-set, cd, density functional theory, Graphene, Materials Science, metals, sensors, single vacancy, total-energy calculations
Abstract

the bonding with Cd adatom. Analysis of electronic density-ofstate indicates that the effect of SV defect on the adsorption process can be mainly ascribed to the hybridisation between C-2p and Cd-5s orbitals. The results of charge density changes due to the Cd adsorption show the substantial amount of electrons are transferred from Cd to graphene, and the magnetic moment of substrate is increased after the adsorption of Cd. These experimental results suggest that SV graphene could be a good sensor for the detection of heavy metal ions.

DOI10.1080/10667857.2017.1304608
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Not AL

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Exploratory Theory

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Surface Structures