Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.13087/1353
Title: Hydrogen storage and electronic properties of C20, C15M5 and H2@C15M5 (M?=?Al, Si, Ga, Ge) nanoclusters
Authors: Metin, T.
Parlak, Cemal
Alver, Özgür
Tepe, Mustafa
Keywords: C20
DFT
Encapsulation of hydrogen molecule
Heteroatom doping
Reactivity parameters
Issue Date: 2021
Publisher: Elsevier B.V.
Abstract: Density functional theory has been used to optimize and to investigate the mechanical, thermal, electronic and optical properties of exohedral, endohedral and heteroatom substituted excellent host family of fullerenes. In this study, we have investigated hydrogen molecule encapsulation properties of C20, aluminum, silicon, gallium and germanium doped C20 fullerenes. We also examined the electronic properties. It was observed that by heteroatom doping it is possible to manipulate the electronic properties of the studied clusters and within the doped clusters, C15Si5 shows the most effective interaction and it is the most sensitive to the presence of H2 molecule. © 2021 Elsevier B.V.
URI: https://doi.org/10.1016/j.molstruc.2021.131272
https://hdl.handle.net/20.500.13087/1353
ISSN: 0022-2860
Appears in Collections:Fizik Bölümü Koleksiyonu
Makine Mühendisliği Bölümü Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu

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