FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2035948696> ?p ?o ?g. }

• W2035948696 endingPage "393" @default.
• W2035948696 startingPage "384" @default.
• W2035948696 abstract "We have investigated the influence of non-local dispersion interactions and temperature on the structure and electronic properties of Ru(bipy)3-(C60)2 triad using the ab initio van der Waals density functional (vdW-DF) calculations. It was found that non-local dispersion interactions affects slightly on the structural geometry and charge transfer property of the system under study. Therefore, it's not necessary to consider dispersion interactions which are computationally more expensive than the conventional DFT calculations for the presented supramolecules. The obtained results from the ab initio MD simulations indicated that structural property of respected molecule varies at various temperatures. The Mulliken charge analyses show a remarkable charge transfer about 0.64 electrons between Ru (bipy)3-bridges as donors and fullerenes as acceptors entities in the isolated molecule by increasing the temperature, the charge transfer was also increased. Our first-principles results for the isolated complex showed that the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) states were located on the fullerene spheroid and thus the charge separation (orbital localization) is not desirable. However, increasing of temperature causes the LUMO's to localize on the acceptor moieties (fullerenes) and the HOMO's on the donor moieties (Ru(bipy)3). From the results obtained for the molecular orbitals we found that the best distribution is occurred at ambient condition (300 K)." @default.
• W2035948696 created "2016-06-24" @default.
• W2035948696 creator A5018600775 @default.
• W2035948696 creator A5022273636 @default.
• W2035948696 creator A5069247220 @default.
• W2035948696 creator A5076353070 @default.
• W2035948696 date "2015-05-01" @default.
• W2035948696 modified "2023-10-04" @default.
• W2035948696 title "Structural and electronic properties of supramolecular C60:RU(II)(bipy)3:C60 triad: Ab initio van der Waals calculations" @default.
• W2035948696 cites W1968609032 @default.
• W2035948696 cites W1973769167 @default.
• W2035948696 cites W1981368803 @default.
• W2035948696 cites W1982467943 @default.
• W2035948696 cites W1984767664 @default.
• W2035948696 cites W1989013147 @default.
• W2035948696 cites W2003193361 @default.
• W2035948696 cites W2005241888 @default.
• W2035948696 cites W2008768698 @default.
• W2035948696 cites W2011344355 @default.
• W2035948696 cites W2017128337 @default.
• W2035948696 cites W2024471326 @default.
• W2035948696 cites W2025759763 @default.
• W2035948696 cites W2030601089 @default.
• W2035948696 cites W2043535587 @default.
• W2035948696 cites W2045596260 @default.
• W2035948696 cites W2047631588 @default.
• W2035948696 cites W2049049571 @default.
• W2035948696 cites W2051240069 @default.
• W2035948696 cites W2051869790 @default.
• W2035948696 cites W2059959684 @default.
• W2035948696 cites W2076759130 @default.
• W2035948696 cites W2079085674 @default.
• W2035948696 cites W2083460800 @default.
• W2035948696 cites W2084419665 @default.
• W2035948696 cites W2094346859 @default.
• W2035948696 cites W2099046071 @default.
• W2035948696 cites W2131397858 @default.
• W2035948696 cites W2140134973 @default.
• W2035948696 cites W2167434234 @default.
• W2035948696 cites W2323178299 @default.
• W2035948696 cites W2336038860 @default.
• W2035948696 cites W2010093224 @default.
• W2035948696 doi "https://doi.org/10.1016/j.physe.2015.02.012" @default.
• W2035948696 hasPublicationYear "2015" @default.
• W2035948696 type Work @default.
• W2035948696 sameAs 2035948696 @default.
• W2035948696 citedByCount "2" @default.
• W2035948696 countsByYear W20359486962015 @default.
• W2035948696 countsByYear W20359486962021 @default.
• W2035948696 crossrefType "journal-article" @default.
• W2035948696 hasAuthorship W2035948696A5018600775 @default.
• W2035948696 hasAuthorship W2035948696A5022273636 @default.
• W2035948696 hasAuthorship W2035948696A5069247220 @default.
• W2035948696 hasAuthorship W2035948696A5076353070 @default.
• W2035948696 hasConcept C11171543 @default.
• W2035948696 hasConcept C121332964 @default.
• W2035948696 hasConcept C126061179 @default.
• W2035948696 hasConcept C139358910 @default.
• W2035948696 hasConcept C14158195 @default.
• W2035948696 hasConcept C147597530 @default.
• W2035948696 hasConcept C152365726 @default.
• W2035948696 hasConcept C15744967 @default.
• W2035948696 hasConcept C159467904 @default.
• W2035948696 hasConcept C162862793 @default.
• W2035948696 hasConcept C176038584 @default.
• W2035948696 hasConcept C178790620 @default.
• W2035948696 hasConcept C183971685 @default.
• W2035948696 hasConcept C185592680 @default.
• W2035948696 hasConcept C26873012 @default.
• W2035948696 hasConcept C2779892579 @default.
• W2035948696 hasConcept C2781442258 @default.
• W2035948696 hasConcept C32909587 @default.
• W2035948696 hasConceptScore W2035948696C11171543 @default.
• W2035948696 hasConceptScore W2035948696C121332964 @default.
• W2035948696 hasConceptScore W2035948696C126061179 @default.
• W2035948696 hasConceptScore W2035948696C139358910 @default.
• W2035948696 hasConceptScore W2035948696C14158195 @default.
• W2035948696 hasConceptScore W2035948696C147597530 @default.
• W2035948696 hasConceptScore W2035948696C152365726 @default.
• W2035948696 hasConceptScore W2035948696C15744967 @default.
• W2035948696 hasConceptScore W2035948696C159467904 @default.
• W2035948696 hasConceptScore W2035948696C162862793 @default.
• W2035948696 hasConceptScore W2035948696C176038584 @default.
• W2035948696 hasConceptScore W2035948696C178790620 @default.
• W2035948696 hasConceptScore W2035948696C183971685 @default.
• W2035948696 hasConceptScore W2035948696C185592680 @default.
• W2035948696 hasConceptScore W2035948696C26873012 @default.
• W2035948696 hasConceptScore W2035948696C2779892579 @default.
• W2035948696 hasConceptScore W2035948696C2781442258 @default.
• W2035948696 hasConceptScore W2035948696C32909587 @default.
• W2035948696 hasLocation W20359486961 @default.
• W2035948696 hasOpenAccess W2035948696 @default.
• W2035948696 hasPrimaryLocation W20359486961 @default.
• W2035948696 hasRelatedWork W1985888471 @default.
• W2035948696 hasRelatedWork W1995432846 @default.
• W2035948696 hasRelatedWork W2007380041 @default.
• W2035948696 hasRelatedWork W2063867030 @default.
• W2035948696 hasRelatedWork W2066711016 @default.

• next