Relative stability and local curvature analysis in carbon nanotori
We introduce a concise formalism to characterize nanometer-sized tori based on carbon nanotubes and to determine their stability by combining ab initio density functional calculations with a continuum elasticity theory approach that requires only shape information. We find that the high strain energ...
| Main Authors: | , , , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
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American Physical Society
2015
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| Online Access: | http://hdl.handle.net/1721.1/96847 https://orcid.org/0000-0001-9262-1880 |
| _version_ | 1811096531743277056 |
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| author | Chuang, Chern Guan, Jie Witalka, David Zhu, Zhen Jin, Bih-Yaw Tomanek, David |
| author2 | Massachusetts Institute of Technology. Department of Chemistry |
| author_facet | Massachusetts Institute of Technology. Department of Chemistry Chuang, Chern Guan, Jie Witalka, David Zhu, Zhen Jin, Bih-Yaw Tomanek, David |
| author_sort | Chuang, Chern |
| collection | MIT |
| description | We introduce a concise formalism to characterize nanometer-sized tori based on carbon nanotubes and to determine their stability by combining ab initio density functional calculations with a continuum elasticity theory approach that requires only shape information. We find that the high strain energy in nanotori containing only hexagonal rings is significantly reduced in nanotori containing also other polygons. Our approach allows to determine local curvature and link it to local strain energy, which is correlated with local stability and chemical reactivity. |
| first_indexed | 2024-09-23T16:45:10Z |
| format | Article |
| id | mit-1721.1/96847 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T16:45:10Z |
| publishDate | 2015 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/968472022-09-29T21:15:03Z Relative stability and local curvature analysis in carbon nanotori Chuang, Chern Guan, Jie Witalka, David Zhu, Zhen Jin, Bih-Yaw Tomanek, David Massachusetts Institute of Technology. Department of Chemistry Chuang, Chern We introduce a concise formalism to characterize nanometer-sized tori based on carbon nanotubes and to determine their stability by combining ab initio density functional calculations with a continuum elasticity theory approach that requires only shape information. We find that the high strain energy in nanotori containing only hexagonal rings is significantly reduced in nanotori containing also other polygons. Our approach allows to determine local curvature and link it to local strain energy, which is correlated with local stability and chemical reactivity. National Science Foundation (U.S.) (Cooperative Agreement EEC-0832785) 2015-04-30T12:13:02Z 2015-04-30T12:13:02Z 2015-04 2015-04 2015-04-29T22:00:12Z Article http://purl.org/eprint/type/JournalArticle 1098-0121 1550-235X http://hdl.handle.net/1721.1/96847 Chuang, Chern, Jie Guan, David Witalka, Zhen Zhu, Bih-Yaw Jin, and David Tomanek. "Relative stability and local curvature analysis in carbon nanotori." Phys. Rev. B 91, 165433 (April 2015). © 2015 American Physical Society https://orcid.org/0000-0001-9262-1880 en http://dx.doi.org/10.1103/PhysRevB.91.165433 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. American Physical Society application/pdf American Physical Society American Physical Society |
| spellingShingle | Chuang, Chern Guan, Jie Witalka, David Zhu, Zhen Jin, Bih-Yaw Tomanek, David Relative stability and local curvature analysis in carbon nanotori |
| title | Relative stability and local curvature analysis in carbon nanotori |
| title_full | Relative stability and local curvature analysis in carbon nanotori |
| title_fullStr | Relative stability and local curvature analysis in carbon nanotori |
| title_full_unstemmed | Relative stability and local curvature analysis in carbon nanotori |
| title_short | Relative stability and local curvature analysis in carbon nanotori |
| title_sort | relative stability and local curvature analysis in carbon nanotori |
| url | http://hdl.handle.net/1721.1/96847 https://orcid.org/0000-0001-9262-1880 |
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