The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation
This paper presents a tight binding and ab initio study of finite zig-zag nanotubes of various diameters and lengths. The vertical energy spectra of such nanotubes are presented, as well as their spin multiplicities. The calculations performed using the tight binding approach show the existence of q...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2015-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2015/475890 |
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| _version_ | 1850167475207929856 |
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| author | Vijay Gopal Chilkuri Stefano Evangelisti Thierry Leininger Antonio Monari |
| author_facet | Vijay Gopal Chilkuri Stefano Evangelisti Thierry Leininger Antonio Monari |
| author_sort | Vijay Gopal Chilkuri |
| collection | DOAJ |
| description | This paper presents a tight binding and ab initio study of finite zig-zag nanotubes of various diameters and lengths. The vertical energy spectra of such nanotubes are presented, as well as their spin multiplicities. The calculations performed using the tight binding approach show the existence of quasi-degenerate orbitals located around the Fermi level, thus suggesting the importance of high-quality ab initio methods, capable of a correct description of the nondynamical correlation. Such approaches (Complete Active Space SCF and Multireference Perturbation Theory calculations) were used in order to get accurate ground and nearest excited-state energies, along with the corresponding spin multiplicities. |
| format | Article |
| id | doaj-art-d7fe4773bd04493aae3e519ac88442ea |
| institution | OA Journals |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2015-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-d7fe4773bd04493aae3e519ac88442ea2025-08-20T02:21:11ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242015-01-01201510.1155/2015/475890475890The Electronic Structure of Short Carbon Nanotubes: The Effects of CorrelationVijay Gopal Chilkuri0Stefano Evangelisti1Thierry Leininger2Antonio Monari3Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université de Toulouse et CNRS, 118 Route de Narbonne, 31062 Toulouse Cedex, FranceLaboratoire de Chimie et Physique Quantiques, IRSAMC, Université de Toulouse et CNRS, 118 Route de Narbonne, 31062 Toulouse Cedex, FranceLaboratoire de Chimie et Physique Quantiques, IRSAMC, Université de Toulouse et CNRS, 118 Route de Narbonne, 31062 Toulouse Cedex, FranceUniversité de Lorraine, Nancy, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes, 31062 Vandœuvre-lès-Nancy, FranceThis paper presents a tight binding and ab initio study of finite zig-zag nanotubes of various diameters and lengths. The vertical energy spectra of such nanotubes are presented, as well as their spin multiplicities. The calculations performed using the tight binding approach show the existence of quasi-degenerate orbitals located around the Fermi level, thus suggesting the importance of high-quality ab initio methods, capable of a correct description of the nondynamical correlation. Such approaches (Complete Active Space SCF and Multireference Perturbation Theory calculations) were used in order to get accurate ground and nearest excited-state energies, along with the corresponding spin multiplicities.http://dx.doi.org/10.1155/2015/475890 |
| spellingShingle | Vijay Gopal Chilkuri Stefano Evangelisti Thierry Leininger Antonio Monari The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation Advances in Condensed Matter Physics |
| title | The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation |
| title_full | The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation |
| title_fullStr | The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation |
| title_full_unstemmed | The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation |
| title_short | The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation |
| title_sort | electronic structure of short carbon nanotubes the effects of correlation |
| url | http://dx.doi.org/10.1155/2015/475890 |
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