Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | 문회리 | * |
dc.date.accessioned | 2023-10-19T16:31:16Z | - |
dc.date.available | 2023-10-19T16:31:16Z | - |
dc.date.issued | 2023 | * |
dc.identifier.issn | 2379-3694 | * |
dc.identifier.other | OAK-34129 | * |
dc.identifier.uri | https://dspace.ewha.ac.kr/handle/2015.oak/266286 | - |
dc.description.abstract | Conductive two-dimensional metal-organic frameworks (2D MOFs) have attracted interest as they induce strong charge delocalization and improve charge carrier mobility and concentration. However, characterizing their stacking mode depends on expensive and time-consuming experimental measurements. Here, we construct a potential energy surface (PES) map database for 36 2D MOFs using density functional theory (DFT) for the experimentally synthesized and non-synthesized 2D MOFs to predict their stacking mode. The DFT PES results successfully predict the experimentally synthesized stacking mode with an accuracy of 92.9% and explain the coexistence mechanism of dual stacking modes in a single compound. Furthermore, we analyze the chemical (i.e., host-guest interaction) and electrical (i.e., electronic structure) property changes affected by stacking mode. The DFT results show that the host-guest interaction can be enhanced by the transition from AA to AB stacking, taking H2S gas as a case study. The electronic band structure calculation confirms that as AB stacking displacement increases, the in-plane charge transport pathway is reduced while the out-of-plane charge transport pathway is maintained or even increased. These results indicate that there is a trade-off between chemical and electrical properties in accordance with the stacking mode. © 2023 American Chemical Society | * |
dc.language | English | * |
dc.publisher | American Chemical Society | * |
dc.subject | band structure | * |
dc.subject | chemical property | * |
dc.subject | electrical property | * |
dc.subject | host−guest interaction | * |
dc.subject | metal−organic framework | * |
dc.subject | potential energy surface map | * |
dc.subject | stacking mode | * |
dc.subject | two-dimensional | * |
dc.title | Computational Prediction of Stacking Mode in Conductive Two-Dimensional Metal-Organic Frameworks: An Exploration of Chemical and Electrical Property Changes | * |
dc.type | Article | * |
dc.relation.issue | 8 | * |
dc.relation.volume | 8 | * |
dc.relation.index | SCIE | * |
dc.relation.index | SCOPUS | * |
dc.relation.startpage | 3068 | * |
dc.relation.lastpage | 3075 | * |
dc.relation.journaltitle | ACS Sensors | * |
dc.identifier.doi | 10.1021/acssensors.3c00715 | * |
dc.identifier.scopusid | 2-s2.0-85167914186 | * |
dc.author.google | Jeon M. | * |
dc.author.google | Kim M. | * |
dc.author.google | Lee J.-S. | * |
dc.author.google | Kim H. | * |
dc.author.google | Choi S.-J. | * |
dc.author.google | Moon H.R. | * |
dc.author.google | Kim J. | * |
dc.contributor.scopusid | 문회리(8925699200) | * |
dc.date.modifydate | 20240426133803 | * |