guest ::
| Home > Publications database > Computational Study of the Interaction of Pristine and Defective Carbon Nanotubes with Organic Molecules > print |
| Home > Publications database > Computational Study of the Interaction of Pristine and Defective Carbon Nanotubes with Organic Molecules > print |
| 001 | 845659 | ||
| 005 | 20210129233541.0 | ||
| 024 | 7 | _ | |a 2128/18484 |2 Handle |
| 037 | _ | _ | |a FZJ-2018-02875 |
| 041 | _ | _ | |a English |
| 100 | 1 | _ | |a Badorek, J. |0 P:(DE-HGF)0 |b 0 |
| 111 | 2 | _ | |a NIC Symposium 2018 |c Jülich |d 2018-02-22 - 2018-02-23 |w Germany |
| 245 | _ | _ | |a Computational Study of the Interaction of Pristine and Defective Carbon Nanotubes with Organic Molecules |
| 260 | _ | _ | |a Jülich |c 2018 |b Forschungszentrum Jülich GmbH, Zentralbibliothek |
| 295 | 1 | 0 | |a NIC Symposium 2018 |
| 300 | _ | _ | |a 263-268 |
| 336 | 7 | _ | |a CONFERENCE_PAPER |2 ORCID |
| 336 | 7 | _ | |a Conference Paper |0 33 |2 EndNote |
| 336 | 7 | _ | |a INPROCEEDINGS |2 BibTeX |
| 336 | 7 | _ | |a conferenceObject |2 DRIVER |
| 336 | 7 | _ | |a Output Types/Conference Paper |2 DataCite |
| 336 | 7 | _ | |a Contribution to a conference proceedings |b contrib |m contrib |0 PUB:(DE-HGF)8 |s 1550738076_30563 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Contribution to a book |0 PUB:(DE-HGF)7 |2 PUB:(DE-HGF) |m contb |
| 490 | 0 | _ | |a NIC Series |v 49 |
| 520 | _ | _ | |a Dispersion corrected density functional theory as implemented in the massively parallel open source GPAW code mainly written in the python language was used to model new emerging carbon fibre precursors. The latter are based on carbon nanotubes and lignin. We analysed the noncovalent forces that occur on the interface between carbon nanotubes and various model molecules. Additionally, we investigated the effect of nanotube-oxidation on the force interplay. We found that dispersive interactions are the key driving force for noncovalent attraction. Nanotube-oxidation if overdone is detrimental to the overall attraction and should thus only be utilised sparsely. |
| 536 | _ | _ | |a 899 - ohne Topic (POF3-899) |0 G:(DE-HGF)POF3-899 |c POF3-899 |f POF III |x 0 |
| 700 | 1 | _ | |a Walter, M. |0 P:(DE-HGF)0 |b 1 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/845659/files/nic_2018_badorek.pdf |y OpenAccess |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/845659/files/nic_2018_badorek.gif?subformat=icon |x icon |y OpenAccess |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/845659/files/nic_2018_badorek.jpg?subformat=icon-1440 |x icon-1440 |y OpenAccess |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/845659/files/nic_2018_badorek.jpg?subformat=icon-180 |x icon-180 |y OpenAccess |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/845659/files/nic_2018_badorek.jpg?subformat=icon-640 |x icon-640 |y OpenAccess |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/845659/files/nic_2018_badorek.pdf?subformat=pdfa |x pdfa |y OpenAccess |
| 909 | C | O | |o oai:juser.fz-juelich.de:845659 |p openaire |p open_access |p VDB |p driver |p dnbdelivery |
| 913 | 1 | _ | |a DE-HGF |b Programmungebundene Forschung |l ohne Programm |1 G:(DE-HGF)POF3-890 |0 G:(DE-HGF)POF3-899 |2 G:(DE-HGF)POF3-800 |v ohne Topic |x 0 |4 G:(DE-HGF)POF |3 G:(DE-HGF)POF3 |
| 914 | 1 | _ | |y 2018 |
| 915 | _ | _ | |a OpenAccess |0 StatID:(DE-HGF)0510 |2 StatID |
| 920 | _ | _ | |l yes |
| 920 | 1 | _ | |0 I:(DE-Juel1)NIC-20090406 |k NIC |l John von Neumann - Institut für Computing |x 0 |
| 980 | _ | _ | |a contrib |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a contb |
| 980 | _ | _ | |a I:(DE-Juel1)NIC-20090406 |
| 980 | _ | _ | |a UNRESTRICTED |
| 980 | 1 | _ | |a FullTexts |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|