Gast ::
| Hauptseite > Publikationsdatenbank > Structure and dynamics in liquid bismuth and Bin clusters: A density functional study > print |
| Hauptseite > Publikationsdatenbank > Structure and dynamics in liquid bismuth and Bin clusters: A density functional study > print |
| 001 | 172680 | ||
| 005 | 20220520185716.0 | ||
| 024 | 7 | _ | |a 10.1063/1.4901525 |2 doi |
| 024 | 7 | _ | |a 0021-9606 |2 ISSN |
| 024 | 7 | _ | |a 1089-7690 |2 ISSN |
| 024 | 7 | _ | |a WOS:000345514700027 |2 WOS |
| 024 | 7 | _ | |a 2128/19010 |2 Handle |
| 024 | 7 | _ | |a altmetric:2900170 |2 altmetric |
| 024 | 7 | _ | |a pmid:25416894 |2 pmid |
| 037 | _ | _ | |a FZJ-2014-06132 |
| 082 | _ | _ | |a 540 |
| 100 | 1 | _ | |a Akola, J. |0 P:(DE-HGF)0 |b 0 |e Corresponding Author |
| 245 | _ | _ | |a Structure and dynamics in liquid bismuth and Bin clusters: A density functional study |
| 260 | _ | _ | |a Melville, NY |c 2014 |b American Institute of Physics |
| 336 | 7 | _ | |a article |2 DRIVER |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1653033316_16250 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 520 | _ | _ | |a Density functional/molecular dynamics simulations with more than 500 atoms have been performed on liquid bismuth at 573, 773, 923, and 1023 K and on neutral Bi clusters with up to 14 atoms. There are similar structural patterns (coordination numbers, bond angles, and ring patterns) in the liquid and the clusters, with significant differences from the rhombohedral crystalline form. We study the details of the structure (structure factor, pair, and cavity distribution functions) and dynamical properties (vibration frequencies, diffusion constants, power spectra), and compare with experimental results where available. While the three short covalent bonds typical to pnictogens are characteristic in both liquid and clusters, the number of large voids and the total cavity volume is much larger in the liquid at 1023 K, with larger local concentration variations. The inclusion of spin-orbit coupling results in a lowering of the cohesive energies in Bi n clusters of 0.3–0.5 eV/atom |
| 536 | _ | _ | |a 422 - Spin-based and quantum information (POF2-422) |0 G:(DE-HGF)POF2-422 |c POF2-422 |f POF II |x 0 |
| 536 | _ | _ | |a Density functional simulations of phases of elements (jiff37_20121101) |0 G:(DE-Juel1)jiff37_20121101 |c jiff37_20121101 |f Density functional simulations of phases of elements |x 1 |
| 588 | _ | _ | |a Dataset connected to CrossRef, juser.fz-juelich.de |
| 700 | 1 | _ | |a Atodiresei, N. |0 P:(DE-Juel1)130513 |b 1 |u fzj |
| 700 | 1 | _ | |a Kalikka, J. |0 P:(DE-HGF)0 |b 2 |
| 700 | 1 | _ | |a Larrucea, J. |0 P:(DE-HGF)0 |b 3 |
| 700 | 1 | _ | |a Jones, R. O. |0 P:(DE-Juel1)130741 |b 4 |u fzj |
| 773 | _ | _ | |a 10.1063/1.4901525 |g Vol. 141, no. 19, p. 194503 - |0 PERI:(DE-600)1473050-9 |n 19 |p 194503 |t The @journal of chemical physics |v 141 |y 2014 |x 1089-7690 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/172680/files/FZJ-2014-06132.pdf |y OpenAccess |
| 909 | C | O | |o oai:juser.fz-juelich.de:172680 |p openaire |p open_access |p VDB |p driver |p dnbdelivery |
| 910 | 1 | _ | |a Forschungszentrum Jülich GmbH |0 I:(DE-588b)5008462-8 |k FZJ |b 1 |6 P:(DE-Juel1)130513 |
| 910 | 1 | _ | |a Forschungszentrum Jülich GmbH |0 I:(DE-588b)5008462-8 |k FZJ |b 4 |6 P:(DE-Juel1)130741 |
| 913 | 1 | _ | |a DE-HGF |b Schlüsseltechnologien |l Grundlagen zukünftiger Informationstechnologien |1 G:(DE-HGF)POF2-420 |0 G:(DE-HGF)POF2-422 |3 G:(DE-HGF)POF2 |2 G:(DE-HGF)POF2-400 |4 G:(DE-HGF)POF |v Spin-based and quantum information |x 0 |
| 913 | 2 | _ | |a DE-HGF |b POF III |l Forschungsbereich Energie |1 G:(DE-HGF)POF3-140 |0 G:(DE-HGF)POF3-143 |2 G:(DE-HGF)POF3-100 |v Future Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT) |x 0 |
| 914 | 1 | _ | |y 2014 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0150 |2 StatID |b Web of Science Core Collection |
| 915 | _ | _ | |a JCR |0 StatID:(DE-HGF)0100 |2 StatID |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0200 |2 StatID |b SCOPUS |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0110 |2 StatID |b Science Citation Index |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0111 |2 StatID |b Science Citation Index Expanded |
| 915 | _ | _ | |a IF < 5 |0 StatID:(DE-HGF)9900 |2 StatID |
| 915 | _ | _ | |a OpenAccess |0 StatID:(DE-HGF)0510 |2 StatID |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)1150 |2 StatID |b Current Contents - Physical, Chemical and Earth Sciences |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0310 |2 StatID |b NCBI Molecular Biology Database |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0300 |2 StatID |b Medline |
| 915 | _ | _ | |a Nationallizenz |0 StatID:(DE-HGF)0420 |2 StatID |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0199 |2 StatID |b Thomson Reuters Master Journal List |
| 920 | 1 | _ | |0 I:(DE-Juel1)IAS-1-20090406 |k IAS-1 |l Quanten-Theorie der Materialien |x 0 |
| 920 | 1 | _ | |0 I:(DE-Juel1)PGI-1-20110106 |k PGI-1 |l Quanten-Theorie der Materialien |x 1 |
| 920 | 1 | _ | |0 I:(DE-82)080012_20140620 |k JARA-HPC |l JARA - HPC |x 2 |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a I:(DE-Juel1)IAS-1-20090406 |
| 980 | _ | _ | |a I:(DE-Juel1)PGI-1-20110106 |
| 980 | _ | _ | |a I:(DE-82)080012_20140620 |
| 980 | _ | _ | |a UNRESTRICTED |
| 980 | 1 | _ | |a FullTexts |
| 981 | _ | _ | |a I:(DE-Juel1)PGI-1-20110106 |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|