التفاصيل البيبلوغرافية
| العنوان: |
Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes. |
| المؤلفون: |
François, Grégoire, Angeli, Celestino, Bendazzoli, Gian Luigi, Brumas, Véronique, Evangelisti, Stefano, Berger, J. Arjan |
| المصدر: |
Journal of Chemical Physics; 9/7/2023, Vol. 159 Issue 9, p1-12, 12p |
| مصطلحات موضوعية: |
CARBON nanotubes, NANOTUBES, HEXAGONS, TORUS, TOPOLOGY |
| مستخلص: |
The electric polarizability and the spread of the total position tensors are used to characterize the metallic vs insulator nature of large (finite) systems. Finite clusters are usually treated within the open boundary condition formalism. This introduces border effects, which prevent a fast convergence to the thermodynamic limit and can be eliminated within the formalism of periodic boundary conditions. Recently, we introduced an original approach to periodic boundary conditions, named Clifford boundary conditions. It considers a finite fragment extracted from a periodic system and the modification of its topology into that of a Clifford torus. The quantity representing the position is modified in order to fulfill the system periodicity. In this work, we apply the formalism of Clifford boundary conditions to the case of carbon nanotubes, whose treatment results in a particularly simple zigzag geometry. Indeed, we demonstrate that at the Hückel level, these nanotubes, either finite or periodic, are formally equivalent to a collection of non-interacting dimerized linear chains, thus simplifying their treatment. This equivalence is used to describe some nanotube properties as the sum of the contributions of the independent chains and to identify the origin of peculiar behaviors (such as conductivity). Indeed, if the number of hexagons along the circumference is a multiple of three, a metallic behavior is found, namely a divergence of both the (per electron) polarizability and total position spread of at least one linear chain. These results are in agreement with those in the literature from tight-binding calculations. [ABSTRACT FROM AUTHOR] |
|
Copyright of Journal of Chemical Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| قاعدة البيانات: |
Complementary Index |