Physisorption to chemisorption transition of NO2 on graphene induced by the interplay of SiO2 substrate and van der Waals forces: A first principles study
作者： Jiayu Dai , Jianmin Yuan
DOI: 10.1016/J.CHEMPHYS.2012.07.008
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摘要: Abstract The effect of SiO 2 substrate and van der Waals interactions on the adsorption NO molecule graphene is studied using density functional theory. Contrary to physisorption suspended graphene, both chemisorption phenomena can be found, which are mainly caused by covalent C–O bonds, broken symmetry, local corrugations induced . electronic structures system significantly influenced after adsorption, enhancing detection Interestingly, induces magnetization into spin polarization locates carbon atoms graphene. barrier transition from about 0.05 eV, this “pseudo barrier” overcome interactions. This work explains experiments as gas sensors with high sensitivity, supports new applications for electronic, spintronic devices.
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A. H. Castro Neto, F. Guinea, N. M. R. Peres, K. S. Novoselov, A. K. Geim, The electronic properties of graphene Reviews of Modern Physics. ,vol. 81, pp. 109- 162 ,(2009) , 10.1103/REVMODPHYS.81.109
S. Y. Zhou, G.-H. Gweon, A. V. Fedorov, P. N. First, W. A. de Heer, D.-H. Lee, F. Guinea, A. H. Castro Neto, A. Lanzara, Substrate-induced bandgap opening in epitaxial graphene Nature Materials. ,vol. 6, pp. 770- 775 ,(2007) , 10.1038/NMAT2003
Sandro Scandolo, Sandro Scandolo, Guido L Chiarotti, Stefano de Gironcoli, Stefano de Gironcoli, Ismaila Dabo, Carlo Cavazzoni, Lorenzo Paulatto, Lorenzo Paulatto, Riccardo Mazzarello, Paolo Giannozzi, Davide Ceresoli, Nicola Marzari, Anton Kokalj, Alfredo Pasquarello, Alexander Smogunov, Carlo Sbraccia, Gabriele Sclauzero, Gabriele Sclauzero, Matteo Cococcioni, Stefano Baroni, Stefano Baroni, Paolo Umari, Matteo Calandra, Ari P Seitsonen, Stefano Fabris, Stefano Fabris, Guido Fratesi, Michele Lazzeri, Francesco Mauri, Renata M Wentzcovitch, Nicola Bonini, Ralph Gebauer, Ralph Gebauer, Uwe Gerstmann, Christos Gougoussis, Roberto Car, Layla Martin-Samos, Andrea Dal Corso, Andrea Dal Corso, Stefano Paolini, QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Journal of Physics: Condensed Matter. ,vol. 21, pp. 395502- ,(2009) , 10.1088/0953-8984/21/39/395502
Pablo A. Denis, Ricardo Faccio, Alvaro W. Mombru, Is It Possible to Dope Single‐Walled Carbon Nanotubes and Graphene with Sulfur? ChemPhysChem. ,vol. 10, pp. 715- 722 ,(2009) , 10.1002/CPHC.200800592
Vincenzo Barone, Maurizio Casarin, Daniel Forrer, Michele Pavone, Mauro Sambi, Andrea Vittadini, Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases Journal of Computational Chemistry. ,vol. 30, pp. 934- 939 ,(2009) , 10.1002/JCC.21112
T. O. Wehling, K. S. Novoselov, S. V. Morozov, E. E. Vdovin, M. I. Katsnelson, A. K. Geim, A. I. Lichtenstein, Molecular doping of graphene Nano Letters. ,vol. 8, pp. 173- 177 ,(2008) , 10.1021/NL072364W
Pablo A. Denis, Chemical Reactivity of Lithium Doped Monolayer and Bilayer Graphene Journal of Physical Chemistry C. ,vol. 115, pp. 13392- 13398 ,(2011) , 10.1021/JP203547B
Andrew C. Crowther, Amanda Ghassaei, Naeyoung Jung, Louis E. Brus, Strong Charge-Transfer Doping of 1 to 10 Layer Graphene by NO2 ACS Nano. ,vol. 6, pp. 1865- 1875 ,(2012) , 10.1021/NN300252A
A. K. Geim, P. Blake, D. Jiang, S. V. Morozov, E. H. Hill, F. Schedin, K. S. Novoselov, Detection of Individual Gas Molecules Absorbed on Graphene arXiv: Materials Science. ,(2006) , 10.1038/NMAT1967
Tim O. Wehling, Alexander I. Lichtenstein, Mikhail I. Katsnelson, First-principles studies of water adsorption on graphene: The role of the substrate Applied Physics Letters. ,vol. 93, pp. 202110- ,(2008) , 10.1063/1.3033202