Adsorption of Gadolinium Bisphthalocyanine on Atomically Flat Surfaces: Comparison of Graphene and Hexagonal Boron Nitride from DFT Calculations

Adsorption of Gadolinium Bisphthalocyanine on Atomically Flat Surfaces: Comparison of Graphene and Hexagonal Boron Nitride from DFT Calculations

We studied the noncovalent interactions of gadolinium bisphthalocyanine (GdPc<sub>2</sub>) with cluster models for graphene and hexagonal boron nitride (<i>h</i>BN) of variable size by using the PBE functional of the generalized gradient approximation in conjunction with Grim...

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Bibliographic Details
Main Authors: Vladimir A. Basiuk, Elena V. Basiuk
Format: Article
Language:English
Published: MDPI AG 2024-06-01
Series:Surfaces
Subjects:
gadolinium bisphthalocyanine
adsorption
graphene
hexagonal boron nitride
DFT calculations
Online Access:https://www.mdpi.com/2571-9637/7/2/25

Internet

https://www.mdpi.com/2571-9637/7/2/25

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