Gast ::
| Hauptseite > Publikationsdatenbank > Density functional study of gold atoms and clusters on a graphite (0001) surface with defects > print |
| Hauptseite > Publikationsdatenbank > Density functional study of gold atoms and clusters on a graphite (0001) surface with defects > print |
| 001 | 57125 | ||
| 005 | 20230426083239.0 | ||
| 024 | 7 | _ | |a 10.1103/PhysRevB.74.165404 |2 DOI |
| 024 | 7 | _ | |a WOS:000241723700090 |2 WOS |
| 024 | 7 | _ | |a 2128/7692 |2 Handle |
| 037 | _ | _ | |a PreJuSER-57125 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 530 |
| 084 | _ | _ | |2 WoS |a Physics, Condensed Matter |
| 100 | 1 | _ | |a Akola, J. |b 0 |u FZJ |0 P:(DE-Juel1)VDB6340 |
| 245 | _ | _ | |a Density functional study of gold atoms and clusters on a graphite (0001) surface with defects |
| 260 | _ | _ | |a College Park, Md. |b APS |c 2006 |
| 300 | _ | _ | |a 165404 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |a Physical Review B |x 1098-0121 |0 4919 |v 74 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a Adsorption of gold atoms and clusters (N=6) on a graphite (0001) surface with defects has been studied using density functional theory. In addition to perfect graphite (0001), three types of surface defects have been considered: a surface vacancy (hole), a pyridinelike defect comprising three grouped nitrogen atoms, and a substitutional doping by N or B. Results for Au and Au-6 indicate that the surface vacancy can form chemical bonds with Au as the three nearby carbons align their dangling bonds towards the gold particle (binding energy 2.4-2.6 eV). A similar chemically saturated holelike construction with three pyridinic N atoms results in a significant polarization interaction (1.1-1.2 eV), whereas the binding with the perfect graphite surface is weak (similar to 0.3 eV). The corresponding energies for the B/N substituted surface are 0.8-1.2 eV (B) and 0.2-0.6 eV (N), and the N impurity donates charge to Au/Au-6. Several Au-6 isomers have been tested in different orientations on substrate, and the triangular gas-phase geometry (D-3h) standing on its apex is a low-energy configuration (N substitution is an exception). In general, coordination through corner atoms is energetically favorable. For the surface vacancy, the presence of gold particles leads to a significant surface reconstruction, whereas the pyridinelike defect appears rigid. There is no significant charge transfer, and the net charge on Au-6 ranges between -0.2e and 0.1e. |
| 536 | _ | _ | |a Kondensierte Materie |c P54 |2 G:(DE-HGF) |0 G:(DE-Juel1)FUEK414 |x 0 |
| 542 | _ | _ | |i 2006-10-06 |2 Crossref |u http://link.aps.org/licenses/aps-default-license |
| 588 | _ | _ | |a Dataset connected to Web of Science |
| 650 | _ | 7 | |a J |2 WoSType |
| 700 | 1 | _ | |a Häkkinen, H. |b 1 |0 P:(DE-HGF)0 |
| 773 | 1 | 8 | |a 10.1103/physrevb.74.165404 |b American Physical Society (APS) |d 2006-10-06 |n 16 |p 165404 |3 journal-article |2 Crossref |t Physical Review B |v 74 |y 2006 |x 1098-0121 |
| 773 | _ | _ | |a 10.1103/PhysRevB.74.165404 |g Vol. 74, p. 165404 |p 165404 |n 16 |q 74<165404 |0 PERI:(DE-600)2844160-6 |t Physical review / B |v 74 |y 2006 |x 1098-0121 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1103/PhysRevB.74.165404 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/57125/files/FZJ-57125.pdf |y OpenAccess |z Published final document. |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/57125/files/FZJ-57125.jpg?subformat=icon-1440 |x icon-1440 |y OpenAccess |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/57125/files/FZJ-57125.jpg?subformat=icon-180 |x icon-180 |y OpenAccess |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/57125/files/FZJ-57125.jpg?subformat=icon-640 |x icon-640 |y OpenAccess |
| 909 | C | O | |o oai:juser.fz-juelich.de:57125 |p openaire |p open_access |p driver |p VDB |p dnbdelivery |
| 913 | 1 | _ | |k P54 |v Kondensierte Materie |l Kondensierte Materie |b Materie |z entfällt bis 2009 |0 G:(DE-Juel1)FUEK414 |x 0 |
| 914 | 1 | _ | |a Nachtrag |y 2006 |
| 915 | _ | _ | |0 StatID:(DE-HGF)0010 |a JCR/ISI refereed |
| 915 | _ | _ | |a OpenAccess |0 StatID:(DE-HGF)0510 |2 StatID |
| 915 | _ | _ | |0 LIC:(DE-HGF)APS-112012 |a American Physical Society Transfer of Copyright Ag |2 HGFVOC |
| 920 | 1 | _ | |k IFF-TH-I |l Theorie I |d 31.12.2006 |g IFF |0 I:(DE-Juel1)VDB30 |x 1 |
| 970 | _ | _ | |a VDB:(DE-Juel1)89870 |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a ConvertedRecord |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a I:(DE-Juel1)PGI-1-20110106 |
| 980 | _ | _ | |a UNRESTRICTED |
| 980 | _ | _ | |a JUWEL |
| 980 | _ | _ | |a FullTexts |
| 980 | 1 | _ | |a FullTexts |
| 981 | _ | _ | |a I:(DE-Juel1)PGI-1-20110106 |
| 999 | C | 5 | |y 1992 |2 Crossref |t Physics and Chemistry of Finite Systems: From Clusters to Crystals I+II |o Physics and Chemistry of Finite Systems: From Clusters to Crystals I+II 1992 |
| 999 | C | 5 | |a 10.1007/978-3-642-84985-5 |1 H. Haberland |2 Crossref |9 -- missing cx lookup -- |y 1994 |
| 999 | C | 5 | |a 10.1007/978-3-642-57169-5 |1 K. H. Meiwes-Broer |2 Crossref |9 -- missing cx lookup -- |y 2000 |
| 999 | C | 5 | |a 10.1103/RevModPhys.71.1695 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1016/S0167-5729(01)00015-2 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1007/BF01429153 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1063/1.472769 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevLett.76.1599 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1021/j100019a062 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevLett.89.176103 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1038/nmat1533 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevLett.89.033401 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1063/1.1445121 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1063/1.1507582 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1021/jp035437i |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.58.13874 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.61.16077 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1088/0953-8984/15/42/001 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1016/S0039-6028(01)01558-8 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1021/ja0508828 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevLett.82.3835 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1021/jp034415t |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.69.195412 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1016/j.susc.2004.11.044 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1016/j.susc.2004.06.188 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1021/nl050167w |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1038/nmat897 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.72.073407 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1063/1.364003 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1007/s003390100768 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1007/s00339-004-3118-8 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1038/nmat1516 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1038/nature02817 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1021/nl015549q |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1002/anie.199718081 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevLett.77.3865 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.43.1993 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1063/1.459475 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevLett.73.2599 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.69.205404 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.68.205111 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.13.5188 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1002/9781118723203 |1 R. Fletcher |2 Crossref |9 -- missing cx lookup -- |y 1980 |
| 999 | C | 5 | |a 10.1103/PhysRevB.47.13713 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1016/0039-6028(94)91554-7 |9 -- missing cx lookup -- |1 J. D. White |p 1134 - |2 Crossref |t Surf. Sci. |v 307-309 |y 1994 |
| 999 | C | 5 | |a 10.1063/1.475732 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevLett.93.187202 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1088/1367-2630/6/1/068 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1063/1.1495892 |9 -- missing cx lookup -- |2 Crossref |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|