New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with Nickel
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| Yayımlandı: | Nanomaterials vol. 14, no. 21 (2024), p. 1706-1722 |
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| Yazar: | |
| Diğer Yazarlar: | , |
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MDPI AG
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| Online Erişim: | Citation/Abstract Full Text + Graphics Full Text - PDF |
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| 045 | 2 | |b d20240101 |b d20241231 | |
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| 100 | 1 | |a Estefanía, Germán |u Departamento de Física Teórica, Atómica y Optica, University of Valladolid, 47011 Valladolid, Spain; mariajlopez@uva.es (M.J.L.); jaalonso@uva.es (J.A.A.) | |
| 245 | 1 | |a New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with Nickel | |
| 260 | |b MDPI AG |c 2024 | ||
| 513 | |a Journal Article | ||
| 520 | 3 | |a The decoration of hexagonal boron graphdiyne (BGDY) layers with Ni atoms has been investigated by density functional calculations. For one, two, and three Ni atoms per hexagon, the BGDY structure is approximately maintained. Decoration with six Ni atoms per hexagon leads to the formation of a novel, very stable two-dimensional material in which the hexagonal structure of BGDY is substantially distorted. The Ni-doped materials have a semiconductor character, and the electronic band gap width can be tailored by varying the amount of adsorbed Ni. BGDY-2Ni, BGDY-3Ni, and BGDY-6Ni have electronic band gaps promising for infrared detectors. This work shows that computer simulation helps to discover new materials by the functionalization of layered carbon materials with metal atoms. | |
| 653 | |a Boron | ||
| 653 | |a Atomic structure | ||
| 653 | |a Nanoparticles | ||
| 653 | |a Carbon | ||
| 653 | |a Energy gap | ||
| 653 | |a Infrared detectors | ||
| 653 | |a Nickel | ||
| 653 | |a Adsorption | ||
| 653 | |a Computer simulation | ||
| 653 | |a Energy | ||
| 653 | |a Decoration | ||
| 653 | |a Graphene | ||
| 653 | |a Two dimensional materials | ||
| 700 | 1 | |a López, María J |u Departamento de Física Teórica, Atómica y Optica, University of Valladolid, 47011 Valladolid, Spain; mariajlopez@uva.es (M.J.L.); jaalonso@uva.es (J.A.A.) | |
| 700 | 1 | |a Alonso, Julio A |u Departamento de Física Teórica, Atómica y Optica, University of Valladolid, 47011 Valladolid, Spain; mariajlopez@uva.es (M.J.L.); jaalonso@uva.es (J.A.A.) | |
| 773 | 0 | |t Nanomaterials |g vol. 14, no. 21 (2024), p. 1706-1722 | |
| 786 | 0 | |d ProQuest |t Materials Science Database | |
| 856 | 4 | 1 | |3 Citation/Abstract |u https://www.proquest.com/docview/3126009415/abstract/embedded/H09TXR3UUZB2ISDL?source=fedsrch |
| 856 | 4 | 0 | |3 Full Text + Graphics |u https://www.proquest.com/docview/3126009415/fulltextwithgraphics/embedded/H09TXR3UUZB2ISDL?source=fedsrch |
| 856 | 4 | 0 | |3 Full Text - PDF |u https://www.proquest.com/docview/3126009415/fulltextPDF/embedded/H09TXR3UUZB2ISDL?source=fedsrch |