Geodesic
Ab initio calculations of layered compounds consisting of sp$^3$ or sp+sp$^2$ hybridized carbon atoms
Nanosistemy: fizika, himiâ, matematika, Tome 12 (2021) no. 6, pp. 672-679.

Voir la notice de l'article provenant de la source Math-Net.Ru

The density functional theory method was used to study new layered carbon nanostructures consisting of sp$^3$- and sp+sp$^2$-hybridized atoms. The nanostructures are theoretically built on the basis of graphene 5 – 7 layers. As a result of calculations, it is found that the structures of two diamond-like bilayers and twenty-one graphyne layers are stable. The diamond-like bilayers have a band gap of $\sim$1.8 eV, so their properties should be semiconducting. For fourteen graphyne layers, the band gap is zero and their properties are metallic. Seven graphyne layers have band gaps ranging from 0.05 to 0.2 eV.
Keywords: diamond-like bilayers, graphyne layers, computer simulation.
Mots-clés : graphene 
@article{NANO_2021_12_6_a2,
     author = {E. A. Belenkov and V. A. Greshnyakov and V. V. Mavrinskii},
     title = {Ab initio calculations of layered compounds consisting of sp$^3$ or sp+sp$^2$ hybridized carbon atoms},
     journal = {Nanosistemy: fizika, himi\^a, matematika},
     pages = {672--679},
     publisher = {mathdoc},
     volume = {12},
     number = {6},
     year = {2021},
     language = {en},
     url = {http://geodesic.mathdoc.fr/item/NANO_2021_12_6_a2/}
}
TY  - JOUR
AU  - E. A. Belenkov
AU  - V. A. Greshnyakov
AU  - V. V. Mavrinskii
TI  - Ab initio calculations of layered compounds consisting of sp$^3$ or sp+sp$^2$ hybridized carbon atoms
JO  - Nanosistemy: fizika, himiâ, matematika
PY  - 2021
SP  - 672
EP  - 679
VL  - 12
IS  - 6
PB  - mathdoc
UR  - http://geodesic.mathdoc.fr/item/NANO_2021_12_6_a2/
LA  - en
ID  - NANO_2021_12_6_a2
ER  - 
%0 Journal Article
%A E. A. Belenkov
%A V. A. Greshnyakov
%A V. V. Mavrinskii
%T Ab initio calculations of layered compounds consisting of sp$^3$ or sp+sp$^2$ hybridized carbon atoms
%J Nanosistemy: fizika, himiâ, matematika
%D 2021
%P 672-679
%V 12
%N 6
%I mathdoc
%U http://geodesic.mathdoc.fr/item/NANO_2021_12_6_a2/
%G en
%F NANO_2021_12_6_a2
E. A. Belenkov; V. A. Greshnyakov; V. V. Mavrinskii. Ab initio calculations of layered compounds consisting of sp$^3$ or sp+sp$^2$ hybridized carbon atoms. Nanosistemy: fizika, himiâ, matematika, Tome 12 (2021) no. 6, pp. 672-679. http://geodesic.mathdoc.fr/item/NANO_2021_12_6_a2/