Theoretical Study on the Difference in Electron Conductivity of a One-Dimensional Penta-Nickel(II) Complex between Anti-Ferromagnetic and Ferromagnetic States-Possibility of Molecular Switch with Open-Shell Molecules.
EMACs
density functional theory
elastic scattering Green’s function theory
electron conductivity
one-dimensional penta-nickel (II) complex
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
21 May 2019
21 May 2019
Historique:
received:
23
04
2019
revised:
16
05
2019
accepted:
17
05
2019
entrez:
24
5
2019
pubmed:
24
5
2019
medline:
3
1
2020
Statut:
epublish
Résumé
The electron conductivity of an extended metal atom chain (EMAC) that consisted of penta-nickel(II) ions bridged by oligo-α-pyridylamino ligands was examined by density functional theory (DFT) and elastic scattering Green's functions (ESGF) calculations. The calculated results revealed that an intramolecular ferromagnetic (FM) coupling state showed a higher conductivity in comparison with an anti-ferromagnetic (AFM) coupling state. The present results suggest the potential of the complex as a molecular switch as well as a molecular wire.
Identifiants
pubmed: 31117287
pii: molecules24101956
doi: 10.3390/molecules24101956
pmc: PMC6571866
pii:
doi:
Substances chimiques
Coordination Complexes
0
Ligands
0
Oligosaccharides
0
Organometallic Compounds
0
PENTA
0
Nickel
7OV03QG267
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Japan Society for the Promotion of Science
ID : JP19K05401, JP25248007, JP18H01943
Organisme : Ministry of Education, Culture, Sports, Science and Technology
ID : JP24109002, JP17H05157, JP26107004
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