Effects of Hydrogen Passivation on Fullerene-Derived Si30C30 Clusters
Silicon carbide (SiC) is a technologically significant material. A recent report on the abundance of C60 fullerenes in interstellar space, along with the presence of SiC precursors, sparked interest in potentially similar SiC nanostructures. C60 fullerene was found experimentally and is an exception...
Main Authors: | , , |
---|---|
Format: | Article |
Language: | English |
Published: |
Frontiers Media S.A.
2020-09-01
|
Series: | Frontiers in Materials |
Subjects: | |
Online Access: | https://www.frontiersin.org/article/10.3389/fmats.2020.525553/full |
id |
doaj-999bf76c30b2498583dc39c411f5ebec |
---|---|
record_format |
Article |
spelling |
doaj-999bf76c30b2498583dc39c411f5ebec2020-11-25T02:54:31ZengFrontiers Media S.A.Frontiers in Materials2296-80162020-09-01710.3389/fmats.2020.525553525553Effects of Hydrogen Passivation on Fullerene-Derived Si30C30 ClustersHussain J. Alathlawi0Hussain J. Alathlawi1Noura D. Alkhaldi2Noura D. Alkhaldi3Muhammad N. Huda4Department of Physics, The University of Texas at Arlington, Arlington, TX, United StatesDepartment of Physics, Jazan University, Jazan, Saudi ArabiaDepartment of Physics, The University of Texas at Arlington, Arlington, TX, United StatesDepartment of Physics, University of Hafr Al Batin, Hafr Al Batin, Saudi ArabiaDepartment of Physics, The University of Texas at Arlington, Arlington, TX, United StatesSilicon carbide (SiC) is a technologically significant material. A recent report on the abundance of C60 fullerenes in interstellar space, along with the presence of SiC precursors, sparked interest in potentially similar SiC nanostructures. C60 fullerene was found experimentally and is an exceptionally stable form of carbon. As Si and C have similar valence electron properties, it has been long envisioned that Si and SiC could also form similar fullerene-type structures. In this paper, Si30C30 fullerene-derived clusters were studied from the first principle, starting from an ideal Si60 fullerene template with various arrangements of silicon and carbon atoms and then relaxing them without any symmetry constraint. Hydrogen passivation was considered as well to model the effect of ligands that may be available during chemical synthesis processes. We have found that, after passivation, the relative stability of different configurations of Si30C30 clusters changed compared to the unpassivated structures, while some structures collapsed. We have also noticed several Si–Si and Si–C double bonds in the unpassivated structures. Upon relaxation, some Si atoms lost their hydrogen, while carbon atoms capture those hydrogen atoms. Finally, we tested the endohedral doping of a transition metal, tungsten atom, to stabilize and magnetize Si30C30. With hydrogen passivation, the magnetic moment on W atom was enhanced. Overall, the effects of passivation on these fullerene structures are not very straightforward.https://www.frontiersin.org/article/10.3389/fmats.2020.525553/fullsilicon-carbide fullerenehydrogen passivationmagnetic dopantSi-C double bondsDFT (B3LYP)spintronics application |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Hussain J. Alathlawi Hussain J. Alathlawi Noura D. Alkhaldi Noura D. Alkhaldi Muhammad N. Huda |
spellingShingle |
Hussain J. Alathlawi Hussain J. Alathlawi Noura D. Alkhaldi Noura D. Alkhaldi Muhammad N. Huda Effects of Hydrogen Passivation on Fullerene-Derived Si30C30 Clusters Frontiers in Materials silicon-carbide fullerene hydrogen passivation magnetic dopant Si-C double bonds DFT (B3LYP) spintronics application |
author_facet |
Hussain J. Alathlawi Hussain J. Alathlawi Noura D. Alkhaldi Noura D. Alkhaldi Muhammad N. Huda |
author_sort |
Hussain J. Alathlawi |
title |
Effects of Hydrogen Passivation on Fullerene-Derived Si30C30 Clusters |
title_short |
Effects of Hydrogen Passivation on Fullerene-Derived Si30C30 Clusters |
title_full |
Effects of Hydrogen Passivation on Fullerene-Derived Si30C30 Clusters |
title_fullStr |
Effects of Hydrogen Passivation on Fullerene-Derived Si30C30 Clusters |
title_full_unstemmed |
Effects of Hydrogen Passivation on Fullerene-Derived Si30C30 Clusters |
title_sort |
effects of hydrogen passivation on fullerene-derived si30c30 clusters |
publisher |
Frontiers Media S.A. |
series |
Frontiers in Materials |
issn |
2296-8016 |
publishDate |
2020-09-01 |
description |
Silicon carbide (SiC) is a technologically significant material. A recent report on the abundance of C60 fullerenes in interstellar space, along with the presence of SiC precursors, sparked interest in potentially similar SiC nanostructures. C60 fullerene was found experimentally and is an exceptionally stable form of carbon. As Si and C have similar valence electron properties, it has been long envisioned that Si and SiC could also form similar fullerene-type structures. In this paper, Si30C30 fullerene-derived clusters were studied from the first principle, starting from an ideal Si60 fullerene template with various arrangements of silicon and carbon atoms and then relaxing them without any symmetry constraint. Hydrogen passivation was considered as well to model the effect of ligands that may be available during chemical synthesis processes. We have found that, after passivation, the relative stability of different configurations of Si30C30 clusters changed compared to the unpassivated structures, while some structures collapsed. We have also noticed several Si–Si and Si–C double bonds in the unpassivated structures. Upon relaxation, some Si atoms lost their hydrogen, while carbon atoms capture those hydrogen atoms. Finally, we tested the endohedral doping of a transition metal, tungsten atom, to stabilize and magnetize Si30C30. With hydrogen passivation, the magnetic moment on W atom was enhanced. Overall, the effects of passivation on these fullerene structures are not very straightforward. |
topic |
silicon-carbide fullerene hydrogen passivation magnetic dopant Si-C double bonds DFT (B3LYP) spintronics application |
url |
https://www.frontiersin.org/article/10.3389/fmats.2020.525553/full |
work_keys_str_mv |
AT hussainjalathlawi effectsofhydrogenpassivationonfullerenederivedsi30c30clusters AT hussainjalathlawi effectsofhydrogenpassivationonfullerenederivedsi30c30clusters AT nouradalkhaldi effectsofhydrogenpassivationonfullerenederivedsi30c30clusters AT nouradalkhaldi effectsofhydrogenpassivationonfullerenederivedsi30c30clusters AT muhammadnhuda effectsofhydrogenpassivationonfullerenederivedsi30c30clusters |
_version_ |
1724720504706695168 |