Electron delocalization and charge mobility as a function of reduction in a metal–organic framework

作者: Michael L. Aubrey , Brian M. Wiers , Sean C. Andrews , Tsuneaki Sakurai , Sebastian E. Reyes-Lillo

DOI: 10.1038/S41563-018-0098-1

关键词:

摘要: … approximation (GGA) 52 plus Hubbard U approach (GGA + U… error of standard semilocal functionals such as GGA + U and … on FET substrates (200 nm silicon dioxide). Loaded devices …

参考文章(54)
Jonathan W. Cruz, Jared D. Sharp, Eric D. Hoffer, Tatsuya Maehigashi, Irina O. Vvedenskaya, Arvind Konkimalla, Robert N. Husson, Bryce E. Nickels, Christine M. Dunham, Nancy A. Woychik, Growth-regulating Mycobacterium tuberculosis VapC-mt4 toxin is an isoacceptor-specific tRNase Nature Communications. ,vol. 6, pp. 7480- 7480 ,(2015) , 10.1038/NCOMMS8480
Carol Creutz, Mixed Valence Complexes of d 5 -d 6 Metal Centers Progress in Inorganic Chemistry. ,vol. 30, pp. 1- 73 ,(2007) , 10.1002/9780470166314.CH1
Jarad A. Mason, Julia Oktawiec, Mercedes K. Taylor, Matthew R. Hudson, Julien Rodriguez, Jonathan E. Bachman, Miguel I. Gonzalez, Antonio Cervellino, Antonietta Guagliardi, Craig M. Brown, Philip L. Llewellyn, Norberto Masciocchi, Jeffrey R. Long, Methane storage in flexible metal–organic frameworks with intrinsic thermal management Nature. ,vol. 527, pp. 357- 361 ,(2015) , 10.1038/NATURE15732
A. A. Coelho, Indexing of powder diffraction patterns by iterative use of singular value decomposition Journal of Applied Crystallography. ,vol. 36, pp. 86- 95 ,(2003) , 10.1107/S0021889802019878
Mark E. Davis, Ordered porous materials for emerging applications Nature. ,vol. 417, pp. 813- 821 ,(2002) , 10.1038/NATURE00785
Gonzalo Givaja, Pilar Amo-Ochoa, Carlos J. Gómez-García, Félix Zamora, Electrical conductive coordination polymers Chemical Society Reviews. ,vol. 41, pp. 115- 147 ,(2012) , 10.1039/C1CS15092H
Chung-Wei Kung, Timothy Chiaan Wang, Joseph E. Mondloch, David Fairen-Jimenez, Daniel M. Gardner, Wojciech Bury, Jordan Matthew Klingsporn, Jonathan C. Barnes, Richard Van Duyne, J. Fraser Stoddart, Michael R. Wasielewski, Omar K. Farha, Joseph T. Hupp, Metal-organic framework thin films composed of free-standing acicular nanorods exhibiting reversible electrochromism Chemistry of Materials. ,vol. 25, pp. 5012- 5017 ,(2013) , 10.1021/CM403726V
James P. Collman, John T. McDevitt, Charles R. Leidner, Gordon T. Yee, Jerry B. Torrance, William A. Little, Synthetic, electrochemical, optical, and conductivity studies of coordination polymers of iron, ruthenium, and osmium octaethylporphyrin Journal of the American Chemical Society. ,vol. 109, pp. 4606- 4614 ,(1987) , 10.1021/JA00249A025
Z. R. Herm, B. M. Wiers, J. A. Mason, J. M. van Baten, M. R. Hudson, P. Zajdel, C. M. Brown, N. Masciocchi, R. Krishna, J. R. Long, Separation of Hexane Isomers in a Metal-Organic Framework with Triangular Channels Science. ,vol. 340, pp. 960- 964 ,(2013) , 10.1126/SCIENCE.1234071
Vladimir I Anisimov, F Aryasetiawan, A I Lichtenstein, First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+ U method Journal of Physics: Condensed Matter. ,vol. 9, pp. 767- 808 ,(1997) , 10.1088/0953-8984/9/4/002