Computational Atomistic Modeling in Carbon Flatland and Other 2D Nanomaterials
As in many countries, the rise of nanosciences in Belgium has been triggered in the eighties in the one hand, by the development of scanning tunneling and atomic force microscopes offering an unprecedented possibility to visualize and manipulate the atoms, and in the other hand, by the synthesis of...
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MDPI AG
2020-03-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/10/5/1724 |
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| author | Aurélie Champagne Samuel Dechamps Simon M.-M. Dubois Aurélien Lherbier Viet-Hung Nguyen Jean-Christophe Charlier |
| author_facet | Aurélie Champagne Samuel Dechamps Simon M.-M. Dubois Aurélien Lherbier Viet-Hung Nguyen Jean-Christophe Charlier |
| author_sort | Aurélie Champagne |
| collection | DOAJ |
| description | As in many countries, the rise of nanosciences in Belgium has been triggered in the eighties in the one hand, by the development of scanning tunneling and atomic force microscopes offering an unprecedented possibility to visualize and manipulate the atoms, and in the other hand, by the synthesis of nano-objects in particular carbon nanostructures such as fullerene and nanotubes. Concomitantly, the increasing calculating power and the emergence of computing facilities together with the development of DFT-based <i>ab initio</i> softwares have brought to nanosciences field powerful simulation tools to analyse and predict properties of nano-objects. Starting with 0D and 1D nanostructures, the floor is now occupied by the 2D materials with graphene being the bow of this 2D ship. In this review article, some specific examples of 2D systems has been chosen to illustrate how not only density functional theory (DFT) but also tight-binding (TB) techniques can be daily used to investigate theoretically the electronic, phononic, magnetic, and transport properties of these atomically thin layered materials. |
| first_indexed | 2024-12-10T19:37:08Z |
| format | Article |
| id | doaj.art-3fb06e9f6fb34f8498f14e7a951e1cc8 |
| institution | Directory Open Access Journal |
| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-12-10T19:37:08Z |
| publishDate | 2020-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Applied Sciences |
| spelling | doaj.art-3fb06e9f6fb34f8498f14e7a951e1cc82022-12-22T01:36:06ZengMDPI AGApplied Sciences2076-34172020-03-01105172410.3390/app10051724app10051724Computational Atomistic Modeling in Carbon Flatland and Other 2D NanomaterialsAurélie Champagne0Samuel Dechamps1Simon M.-M. Dubois2Aurélien Lherbier3Viet-Hung Nguyen4Jean-Christophe Charlier5Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain (UCLouvain), Equipe des Charbonniers, Chemin des Étoiles 8, 1348 Louvain-la-Neuve, BelgiumInstitute of Condensed Matter and Nanosciences, Université Catholique de Louvain (UCLouvain), Equipe des Charbonniers, Chemin des Étoiles 8, 1348 Louvain-la-Neuve, BelgiumInstitute of Condensed Matter and Nanosciences, Université Catholique de Louvain (UCLouvain), Equipe des Charbonniers, Chemin des Étoiles 8, 1348 Louvain-la-Neuve, BelgiumInstitute of Condensed Matter and Nanosciences, Université Catholique de Louvain (UCLouvain), Equipe des Charbonniers, Chemin des Étoiles 8, 1348 Louvain-la-Neuve, BelgiumInstitute of Condensed Matter and Nanosciences, Université Catholique de Louvain (UCLouvain), Equipe des Charbonniers, Chemin des Étoiles 8, 1348 Louvain-la-Neuve, BelgiumInstitute of Condensed Matter and Nanosciences, Université Catholique de Louvain (UCLouvain), Equipe des Charbonniers, Chemin des Étoiles 8, 1348 Louvain-la-Neuve, BelgiumAs in many countries, the rise of nanosciences in Belgium has been triggered in the eighties in the one hand, by the development of scanning tunneling and atomic force microscopes offering an unprecedented possibility to visualize and manipulate the atoms, and in the other hand, by the synthesis of nano-objects in particular carbon nanostructures such as fullerene and nanotubes. Concomitantly, the increasing calculating power and the emergence of computing facilities together with the development of DFT-based <i>ab initio</i> softwares have brought to nanosciences field powerful simulation tools to analyse and predict properties of nano-objects. Starting with 0D and 1D nanostructures, the floor is now occupied by the 2D materials with graphene being the bow of this 2D ship. In this review article, some specific examples of 2D systems has been chosen to illustrate how not only density functional theory (DFT) but also tight-binding (TB) techniques can be daily used to investigate theoretically the electronic, phononic, magnetic, and transport properties of these atomically thin layered materials.https://www.mdpi.com/2076-3417/10/5/1724nanoscience2d materialscomputational modeling |
| spellingShingle | Aurélie Champagne Samuel Dechamps Simon M.-M. Dubois Aurélien Lherbier Viet-Hung Nguyen Jean-Christophe Charlier Computational Atomistic Modeling in Carbon Flatland and Other 2D Nanomaterials Applied Sciences nanoscience 2d materials computational modeling |
| title | Computational Atomistic Modeling in Carbon Flatland and Other 2D Nanomaterials |
| title_full | Computational Atomistic Modeling in Carbon Flatland and Other 2D Nanomaterials |
| title_fullStr | Computational Atomistic Modeling in Carbon Flatland and Other 2D Nanomaterials |
| title_full_unstemmed | Computational Atomistic Modeling in Carbon Flatland and Other 2D Nanomaterials |
| title_short | Computational Atomistic Modeling in Carbon Flatland and Other 2D Nanomaterials |
| title_sort | computational atomistic modeling in carbon flatland and other 2d nanomaterials |
| topic | nanoscience 2d materials computational modeling |
| url | https://www.mdpi.com/2076-3417/10/5/1724 |
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