Polygonal model for layered inorganic nanotubes
Multiwalled inorganic nanotubes with circular cross sections must have either an incoherent interface or a large amount of strain. However, nanotubes with a polygonal cross section can have a coherent interface with considerably less strain. We present a model for polygonal nanotubes with no defects...
| Main Authors: | , , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Physical Society
2010
|
| Online Access: | http://hdl.handle.net/1721.1/51037 |
| _version_ | 1826201669358059520 |
|---|---|
| author | Tibbetts, Kevin Doe, Robert E. Ceder, Gerbrand |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Tibbetts, Kevin Doe, Robert E. Ceder, Gerbrand |
| author_sort | Tibbetts, Kevin |
| collection | MIT |
| description | Multiwalled inorganic nanotubes with circular cross sections must have either an incoherent interface or a large amount of strain. However, nanotubes with a polygonal cross section can have a coherent interface with considerably less strain. We present a model for polygonal nanotubes with no defects where the chirality of the nanotube determines the shape of the cross section. Circular and polygonal nanotubes are compared based on their strain energy and interfacial energy. We have used first-principles calcuations to parameterize strain and interfacial energy for TiS2 nanotubes. These calculations show that the polygonal model is energetically favorable to the circular model when the inner radius is above a critical radius, 6.2 Å for a TiS2 nanotube with ten layers. These results should provide insight into further investigations of nanotube structure and allow computational studies to more accurately predict nanotube properties. |
| first_indexed | 2024-09-23T11:55:14Z |
| format | Article |
| id | mit-1721.1/51037 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T11:55:14Z |
| publishDate | 2010 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/510372022-10-01T06:56:44Z Polygonal model for layered inorganic nanotubes Tibbetts, Kevin Doe, Robert E. Ceder, Gerbrand Massachusetts Institute of Technology. Department of Materials Science and Engineering Ceder, Gerbrand Tibbetts, Kevin Doe, Robert E. Ceder, Gerbrand Multiwalled inorganic nanotubes with circular cross sections must have either an incoherent interface or a large amount of strain. However, nanotubes with a polygonal cross section can have a coherent interface with considerably less strain. We present a model for polygonal nanotubes with no defects where the chirality of the nanotube determines the shape of the cross section. Circular and polygonal nanotubes are compared based on their strain energy and interfacial energy. We have used first-principles calcuations to parameterize strain and interfacial energy for TiS2 nanotubes. These calculations show that the polygonal model is energetically favorable to the circular model when the inner radius is above a critical radius, 6.2 Å for a TiS2 nanotube with ten layers. These results should provide insight into further investigations of nanotube structure and allow computational studies to more accurately predict nanotube properties. Vehicle Technologies of the U.S. Department of Energy National Science Foundation MRSEC Program 2010-01-29T18:39:42Z 2010-01-29T18:39:42Z 2009-07 2009-01 Article http://purl.org/eprint/type/JournalArticle 1550-235X 1098-0121 http://hdl.handle.net/1721.1/51037 Tibbetts, Kevin , Robert Doe, and Gerbrand Ceder. “Polygonal model for layered inorganic nanotubes.” Physical Review B 80.1 (2009): 014102. (C) 2010 The American Physical Society. en_US http://dx.doi.org/10.1103/PhysRevB.80.014102 Physical Review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society APS |
| spellingShingle | Tibbetts, Kevin Doe, Robert E. Ceder, Gerbrand Polygonal model for layered inorganic nanotubes |
| title | Polygonal model for layered inorganic nanotubes |
| title_full | Polygonal model for layered inorganic nanotubes |
| title_fullStr | Polygonal model for layered inorganic nanotubes |
| title_full_unstemmed | Polygonal model for layered inorganic nanotubes |
| title_short | Polygonal model for layered inorganic nanotubes |
| title_sort | polygonal model for layered inorganic nanotubes |
| url | http://hdl.handle.net/1721.1/51037 |
| work_keys_str_mv | AT tibbettskevin polygonalmodelforlayeredinorganicnanotubes AT doeroberte polygonalmodelforlayeredinorganicnanotubes AT cedergerbrand polygonalmodelforlayeredinorganicnanotubes |