Adsorption of C 20 on two-dimensional materials
| Autor: | S. Q. Wu, Zi-Zhong Zhu, Xu Liangyou, M. B. Hussain, Y. X. Xu |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Materials science
Germanene Silicene Graphene Charge density Nanotechnology 02 engineering and technology Substrate (electronics) 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials law.invention Chemical physics law 0103 physical sciences Stanene Molecule Density functional theory 010306 general physics 0210 nano-technology |
| Zdroj: | Physica E: Low-dimensional Systems and Nanostructures. 87:166-170 |
| ISSN: | 1386-9477 |
| Popis: | We considered the geometric and electronic properties of C 20 molecule adsorbed on various two-dimensional (2D) substrates surfaces, such as graphene, silicene, germanene, stanene, BN and MoS 2 by using first-principles calculations based on the density functional theory. For each case, we have considered three adsorption configurations of C 20 molecule, i.e. top-site (T), hallow-site (H) and bridge site (B), respectively. Our results show that C 20 's are strongly bound to silicene, germanene and stanene, however, the adsorbed C 20 molecules have only weak interactions with graphene, BN and MoS 2 substrates. Moreover, charge density plot implies substantial charge transfer taking place between the constituents of C 20 and the substrate of silicene, germanene and stanene. Results indicate that the buckling structure of the 2D material plays important role in determining the reactivity of a 2D substrate. |
| Databáze: | OpenAIRE |
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