Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport
We report electronic structure calculations in chemically functionalized linear cubane-based chains. The effects of covalent chemical attachments on chain transport properties are examined with nonorthogonal tight-binding model (NTBM) considering Landauer-Büttiker formalism. The covalent bonding of...
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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/10.1155/2015/754873 |
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| _version_ | 1832565255252738048 |
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| author | Konstantin P. Katin Mikhail M. Maslov |
| author_facet | Konstantin P. Katin Mikhail M. Maslov |
| author_sort | Konstantin P. Katin |
| collection | DOAJ |
| description | We report electronic structure calculations in chemically functionalized linear cubane-based chains. The effects of covalent chemical attachments on chain transport properties are examined with nonorthogonal tight-binding model (NTBM) considering Landauer-Büttiker formalism. The covalent bonding of even a single-type functional group is shown to considerably alter the conductance of the chain. For similar radical doping density, electronic characteristics are found to range from insulator to narrow-gap semiconductor depending on the nature of the covalent bonding. Therefore it has become possible to tune electronic properties of the cubane-based one-dimensional oligomers by the functionalization for nanoelectronic applications. |
| format | Article |
| id | doaj-art-b587513ae828499280d478910e4c3a04 |
| institution | Kabale University |
| 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-b587513ae828499280d478910e4c3a042025-02-03T01:08:56ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242015-01-01201510.1155/2015/754873754873Chemical Functionalization Effects on Cubane-Based Chain Electronic TransportKonstantin P. Katin0Mikhail M. Maslov1Department of Condensed Matter Physics, National Research Nuclear University “MEPhI”, Kashirskoe Shosse 31, Moscow 115409, RussiaDepartment of Condensed Matter Physics, National Research Nuclear University “MEPhI”, Kashirskoe Shosse 31, Moscow 115409, RussiaWe report electronic structure calculations in chemically functionalized linear cubane-based chains. The effects of covalent chemical attachments on chain transport properties are examined with nonorthogonal tight-binding model (NTBM) considering Landauer-Büttiker formalism. The covalent bonding of even a single-type functional group is shown to considerably alter the conductance of the chain. For similar radical doping density, electronic characteristics are found to range from insulator to narrow-gap semiconductor depending on the nature of the covalent bonding. Therefore it has become possible to tune electronic properties of the cubane-based one-dimensional oligomers by the functionalization for nanoelectronic applications.http://dx.doi.org/10.1155/2015/754873 |
| spellingShingle | Konstantin P. Katin Mikhail M. Maslov Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport Advances in Condensed Matter Physics |
| title | Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport |
| title_full | Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport |
| title_fullStr | Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport |
| title_full_unstemmed | Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport |
| title_short | Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport |
| title_sort | chemical functionalization effects on cubane based chain electronic transport |
| url | http://dx.doi.org/10.1155/2015/754873 |
| work_keys_str_mv | AT konstantinpkatin chemicalfunctionalizationeffectsoncubanebasedchainelectronictransport AT mikhailmmaslov chemicalfunctionalizationeffectsoncubanebasedchainelectronictransport |