dc.citation.conferencePlace |
KO |
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dc.citation.conferencePlace |
대전 |
- |
dc.citation.endPage |
2181 |
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dc.citation.number |
2 |
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dc.citation.startPage |
2181 |
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dc.citation.title |
한국화학공학회 2017년도 가을총회 |
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dc.citation.volume |
23 |
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dc.contributor.author |
주세훈 |
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dc.contributor.author |
곽상규 |
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dc.date.accessioned |
2023-12-19T18:07:01Z |
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dc.date.available |
2023-12-19T18:07:01Z |
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dc.date.created |
2018-01-04 |
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dc.date.issued |
2017-10-27 |
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dc.description.abstract |
Triarylmethyl, a class of long-lived organic radials, is highly attractive open-shell organic molecular building block. In this study, we design two-dimensional (2D) open-shell covalent organic framework (COF) based on perchloro-triarylmethyl radical (PTM) and 1,3,5-tris(4-aminophenyl)benzene (TPB) building blocks. By performing density functional theory calculations, we systematically investigate electronic structure and magnetic property of the 2D open-shell COF while considering several possible stacking modes and contact types between building blocks. The thermodynamic stability of the 2D open-shell COF is found to increase as its interlayer distance decreases, which mainly depend on the contact type between building blocks. The 2D open-shell COF shows a finite band gap. The energy states near Fermi level are mainly occupied by pz orbital of central carbon (αC) atom of PTM building blocks. The magnetization of the 2D open-shell COF is evidenced by asymmetric density of states of each spin. The magnetic moment of αC is found to be in the range of 0.27-0.30, indicating that unpaired electron of αC is delocalized to carbon atoms at ortho- and para- positions of each aryl rings. |
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dc.identifier.bibliographicCitation |
한국화학공학회 2017년도 가을총회, v.23, no.2, pp.2181 |
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dc.identifier.uri |
https://scholarworks.unist.ac.kr/handle/201301/38111 |
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dc.language |
영어 |
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dc.publisher |
한국화학공학회 |
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dc.title |
Electronic Structure and Magnetic Property of 2D Open-Shell Covalent Organic Framework |
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dc.type |
Conference Paper |
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dc.date.conferenceDate |
2017-10-25 |
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