Details
| Original language | English |
|---|---|
| Article number | 1672 |
| Journal | Applied Sciences (Switzerland) |
| Volume | 13 |
| Issue number | 3 |
| Publication status | Published - 28 Jan 2023 |
Abstract
Successful experimental realizations of two-dimensional (2D) C60 fullerene networks have been among the most exciting latest advances in the rapidly growing field of 2D materials. In this short communication, on the basis of the experimentally synthesized full boron B40 fullerene lattice, and by structural minimizations of extensive atomic configurations via density functional theory calculations, we could, for the first time, predict a stable B40 fullerene 2D network, which shows an isotropic structure. Acquired results confirm that the herein predicted B40 fullerene network is energetically and dynamically stable and also exhibits an appealing thermal stability. The elastic modulus and tensile strength are estimated to be 125 and 7.8 N/m, respectively, revealing strong bonding interactions in the predicted nanoporous nanosheet. Electronic structure calculations reveal metallic character and the possibility of a narrow and direct band gap opening by applying the uniaxial loading. This study introduces the first boron fullerene 2D nanoporous network with an isotropic lattice, remarkable stability, and a bright prospect for the experimental realization.
Keywords
- 2D fullerene, boron fullerene, density functional theory, theoretical prediction
ASJC Scopus subject areas
- Materials Science(all)
- Physics and Astronomy(all)
- Instrumentation
- Engineering(all)
- Chemical Engineering(all)
- Process Chemistry and Technology
- Computer Science(all)
- Computer Science Applications
- Chemical Engineering(all)
- Fluid Flow and Transfer Processes
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In: Applied Sciences (Switzerland), Vol. 13, No. 3, 1672, 28.01.2023.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - First Theoretical Realization of a Stable Two-Dimensional Boron Fullerene Network
AU - Mortazavi, Bohayra
N1 - Funding Information: This research was funded by Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453).
PY - 2023/1/28
Y1 - 2023/1/28
N2 - Successful experimental realizations of two-dimensional (2D) C60 fullerene networks have been among the most exciting latest advances in the rapidly growing field of 2D materials. In this short communication, on the basis of the experimentally synthesized full boron B40 fullerene lattice, and by structural minimizations of extensive atomic configurations via density functional theory calculations, we could, for the first time, predict a stable B40 fullerene 2D network, which shows an isotropic structure. Acquired results confirm that the herein predicted B40 fullerene network is energetically and dynamically stable and also exhibits an appealing thermal stability. The elastic modulus and tensile strength are estimated to be 125 and 7.8 N/m, respectively, revealing strong bonding interactions in the predicted nanoporous nanosheet. Electronic structure calculations reveal metallic character and the possibility of a narrow and direct band gap opening by applying the uniaxial loading. This study introduces the first boron fullerene 2D nanoporous network with an isotropic lattice, remarkable stability, and a bright prospect for the experimental realization.
AB - Successful experimental realizations of two-dimensional (2D) C60 fullerene networks have been among the most exciting latest advances in the rapidly growing field of 2D materials. In this short communication, on the basis of the experimentally synthesized full boron B40 fullerene lattice, and by structural minimizations of extensive atomic configurations via density functional theory calculations, we could, for the first time, predict a stable B40 fullerene 2D network, which shows an isotropic structure. Acquired results confirm that the herein predicted B40 fullerene network is energetically and dynamically stable and also exhibits an appealing thermal stability. The elastic modulus and tensile strength are estimated to be 125 and 7.8 N/m, respectively, revealing strong bonding interactions in the predicted nanoporous nanosheet. Electronic structure calculations reveal metallic character and the possibility of a narrow and direct band gap opening by applying the uniaxial loading. This study introduces the first boron fullerene 2D nanoporous network with an isotropic lattice, remarkable stability, and a bright prospect for the experimental realization.
KW - 2D fullerene
KW - boron fullerene
KW - density functional theory
KW - theoretical prediction
UR - http://www.scopus.com/inward/record.url?scp=85148015734&partnerID=8YFLogxK
U2 - 10.3390/app13031672
DO - 10.3390/app13031672
M3 - Article
AN - SCOPUS:85148015734
VL - 13
JO - Applied Sciences (Switzerland)
JF - Applied Sciences (Switzerland)
SN - 2076-3417
IS - 3
M1 - 1672
ER -