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| Author | Leenaerts, O.; Partoens, B.; Peeters, F.M. | ||||
| Title | Paramagnetic adsorbates on graphene: a charge transfer analysis | Type | A1 Journal article | ||
Year  |
2008 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 92 | Issue | 24 | Pages | 243125,1-3 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene. The charge transfer between paramagnetic molecules and a graphene layer as calculated with ab initio methods can crucially depend on the size of the supercell used in the calculation. This has important consequences for adsorption studies involving paramagnetic molecules such as NO2 physisorbed on graphene or on carbon nanotubes. © 2008 American Institute of Physics. | ||||
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| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000256934900099 | Publication Date | 2008-06-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-6951; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.411 | Times cited | 79 | Open Access | |
| Notes | This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the Belgian Science Policy (IAP). Discussions with C. Van Alsenoy are gratefully acknowledged. | Approved | Most recent IF: 3.411; 2008 IF: 3.726 | ||
| Call Number | UA @ lucian @ c:irua:69619 | Serial | 2552 | ||
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