Graphene on Ir(111): Physisorption with Chemical Modulation
The nonlocal van der Waals density functional approach is applied to calculate the binding of graphene to Ir(111). The precise agreement of the calculated mean height h = 3.41 Å of the C atoms with their mean height h = (3.38±0.04) Å as measured by the x-ray standing wave technique provides a benc...
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| Vydáno v: | Physical review letters Ročník 107; číslo 3; s. 036101 |
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| Hlavní autoři: | , , , , , , , , , , , |
| Médium: | Journal Article |
| Jazyk: | angličtina |
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United States
15.07.2011
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| ISSN: | 0031-9007, 1079-7114, 1079-7114 |
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| Abstract | The nonlocal van der Waals density functional approach is applied to calculate the binding of graphene to Ir(111). The precise agreement of the calculated mean height h = 3.41 Å of the C atoms with their mean height h = (3.38±0.04) Å as measured by the x-ray standing wave technique provides a benchmark for the applicability of the nonlocal functional. We find bonding of graphene to Ir(111) to be due to the van der Waals interaction with an antibonding average contribution from chemical interaction. Despite its globally repulsive character, in certain areas of the large graphene moiré unit cell charge accumulation between Ir substrate and graphene C atoms is observed, signaling a weak covalent bond formation. |
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| AbstractList | The nonlocal van der Waals density functional approach is applied to calculate the binding of graphene to Ir(111). The precise agreement of the calculated mean height h = 3.41 Å of the C atoms with their mean height h = (3.38±0.04) Å as measured by the x-ray standing wave technique provides a benchmark for the applicability of the nonlocal functional. We find bonding of graphene to Ir(111) to be due to the van der Waals interaction with an antibonding average contribution from chemical interaction. Despite its globally repulsive character, in certain areas of the large graphene moiré unit cell charge accumulation between Ir substrate and graphene C atoms is observed, signaling a weak covalent bond formation. The nonlocal van der Waals density functional approach is applied to calculate the binding of graphene to Ir(111). The precise agreement of the calculated mean height h = 3.41 Å of the C atoms with their mean height h = (3.38±0.04) Å as measured by the x-ray standing wave technique provides a benchmark for the applicability of the nonlocal functional. We find bonding of graphene to Ir(111) to be due to the van der Waals interaction with an antibonding average contribution from chemical interaction. Despite its globally repulsive character, in certain areas of the large graphene moiré unit cell charge accumulation between Ir substrate and graphene C atoms is observed, signaling a weak covalent bond formation.The nonlocal van der Waals density functional approach is applied to calculate the binding of graphene to Ir(111). The precise agreement of the calculated mean height h = 3.41 Å of the C atoms with their mean height h = (3.38±0.04) Å as measured by the x-ray standing wave technique provides a benchmark for the applicability of the nonlocal functional. We find bonding of graphene to Ir(111) to be due to the van der Waals interaction with an antibonding average contribution from chemical interaction. Despite its globally repulsive character, in certain areas of the large graphene moiré unit cell charge accumulation between Ir substrate and graphene C atoms is observed, signaling a weak covalent bond formation. |
| ArticleNumber | 036101 |
| Author | Blügel, Stefan Caciuc, Vasile Coraux, Johann Michely, Thomas Zegenhagen, Jörg Busse, Carsten Gerber, Timm Lazić, Predrag Brako, Radovan Djemour, Rabie Atodiresei, Nicolae N’Diaye, Alpha T. |
| Author_xml | – sequence: 1 givenname: Carsten surname: Busse fullname: Busse, Carsten – sequence: 2 givenname: Predrag surname: Lazić fullname: Lazić, Predrag – sequence: 3 givenname: Rabie surname: Djemour fullname: Djemour, Rabie – sequence: 4 givenname: Johann surname: Coraux fullname: Coraux, Johann – sequence: 5 givenname: Timm surname: Gerber fullname: Gerber, Timm – sequence: 6 givenname: Nicolae surname: Atodiresei fullname: Atodiresei, Nicolae – sequence: 7 givenname: Vasile surname: Caciuc fullname: Caciuc, Vasile – sequence: 8 givenname: Radovan surname: Brako fullname: Brako, Radovan – sequence: 9 givenname: Alpha T. surname: N’Diaye fullname: N’Diaye, Alpha T. – sequence: 10 givenname: Stefan surname: Blügel fullname: Blügel, Stefan – sequence: 11 givenname: Jörg surname: Zegenhagen fullname: Zegenhagen, Jörg – sequence: 12 givenname: Thomas surname: Michely fullname: Michely, Thomas |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/21838377$$D View this record in MEDLINE/PubMed |
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