Caffeine adsorption on hybrid hBN/graphene hexagonal nanoflakes: A density functional tight binding study

[Display omitted] The adsorption properties of caffeine molecule on nanoflakes are investigated using density functional tight binding model introduced in DFTB+ package. Sensing ability of hybrid graphene/hBN nanoflake with both nitrogen and boron interfaces and different sizes are compared with gra...

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Bibliographic Details
Published in:Materials science & engineering. B, Solid-state materials for advanced technology Solid-state materials for advanced technology, 2021-06, Vol.268, p.115118, Article 115118
Main Authors: Panahi, S.F.K.S., Jamaati, Maryam, Namiranian, Afshin
Format: Article
Language:English
Subjects:
Adsorption
Binding
Caffeine
Caffeine adsorption
Density
DFTB
Dipole interactions
Graphene
Hexagonal nanoflake
Hybrid graphenene/hBN
Hybrid structures
Position sensing
Sensor
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Summary:[Display omitted] The adsorption properties of caffeine molecule on nanoflakes are investigated using density functional tight binding model introduced in DFTB+ package. Sensing ability of hybrid graphene/hBN nanoflake with both nitrogen and boron interfaces and different sizes are compared with graphene and hBN nanoflakes for detecting caffeine molecule. Our findings reveal that proposed hybrid structures are better sensors for caffeine adsorption. In hybrid structures, the final position of the molecule is dependent on the dipole-dipole interaction between the molecule and nanoflake surface. Also, It is worth pointing that growing flake size doesn’t significantly influence on the caffeine adsorption.
ISSN:0921-5107
1873-4944
DOI:10.1016/j.mseb.2021.115118