FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2896598334> ?p ?o ?g. }

• W2896598334 endingPage "9" @default.
• W2896598334 startingPage "5" @default.
• W2896598334 abstract "Abstract We investigated the energetic, structural and electronic properties of a N 4 cavity doped C 60 fullerene (C 54 N 4 ), and its transition metal (TM= Ti, Cr, Fe, Ni, and Zn) decorated complexes using density functional theory calculations. The computed formation energy for C 54 N 4 is about −156.1 kcal/mol, which is slightly less negative than that of C 60 (−161.0 kcal/mol). The electrical conductivity, and work function of C 60 are increased by N 4 doping. The TM-C 54 N 4 bond includes a synergistic interaction between a σ-type donation, and π-type back-bonding. The TM@C 54 N 4 complexes possess a ground state electron distribution with a spin multiplicity which equals that of the free TM atom. The stability of the complexes are as follows: Cr > Ti > Ni > Fe > Zn depending on the effective nuclear potential, and electronic configuration of the TM atoms. The decoration energy is inversely related to the experimental first ionization potential energy of the TM atoms. All TM@C 54 N 4 indicate higher electrical conductivity compared to the bare C 54 N 4 and by increasing the atomic number of TM, the electrical conductivity is increased. Also, the work function of C 54 N 4 nanocluster significantly decreases by TM decoration which reduces the emitted electron current density from the surface of C 54 N 4 nanocluster." @default.
• W2896598334 created "2018-10-26" @default.
• W2896598334 creator A5006031381 @default.
• W2896598334 creator A5040280690 @default.
• W2896598334 creator A5041537640 @default.
• W2896598334 creator A5065223112 @default.
• W2896598334 creator A5088007316 @default.
• W2896598334 date "2019-06-01" @default.
• W2896598334 modified "2023-09-30" @default.
• W2896598334 title "Transition metal (Ti, Cr, Fe, Ni, and Zn) decorated porphyrin-like porous [60]-fullerenes: DFT study" @default.
• W2896598334 cites W1576001702 @default.
• W2896598334 cites W1966621474 @default.
• W2896598334 cites W1976780288 @default.
• W2896598334 cites W1996851080 @default.
• W2896598334 cites W2004745313 @default.
• W2896598334 cites W2007067170 @default.
• W2896598334 cites W2008997084 @default.
• W2896598334 cites W2015073555 @default.
• W2896598334 cites W2022950330 @default.
• W2896598334 cites W2026230969 @default.
• W2896598334 cites W2027917902 @default.
• W2896598334 cites W2034392569 @default.
• W2896598334 cites W2034560301 @default.
• W2896598334 cites W2036867459 @default.
• W2896598334 cites W2043144668 @default.
• W2896598334 cites W2045417315 @default.
• W2896598334 cites W2057358987 @default.
• W2896598334 cites W2068161919 @default.
• W2896598334 cites W2071273698 @default.
• W2896598334 cites W2073545820 @default.
• W2896598334 cites W2076939357 @default.
• W2896598334 cites W2077173168 @default.
• W2896598334 cites W2078029441 @default.
• W2896598334 cites W2083097473 @default.
• W2896598334 cites W2086532746 @default.
• W2896598334 cites W2089728421 @default.
• W2896598334 cites W2106824077 @default.
• W2896598334 cites W2118688259 @default.
• W2896598334 cites W2143981217 @default.
• W2896598334 cites W2148941593 @default.
• W2896598334 cites W2327542546 @default.
• W2896598334 cites W2395116680 @default.
• W2896598334 cites W2509036565 @default.
• W2896598334 cites W2516225820 @default.
• W2896598334 cites W2528928791 @default.
• W2896598334 cites W2558054977 @default.
• W2896598334 cites W2587648239 @default.
• W2896598334 cites W2766330344 @default.
• W2896598334 cites W2952532970 @default.
• W2896598334 cites W4211012012 @default.
• W2896598334 cites W782837111 @default.
• W2896598334 doi "https://doi.org/10.1016/j.physe.2018.10.006" @default.
• W2896598334 hasPublicationYear "2019" @default.
• W2896598334 type Work @default.
• W2896598334 sameAs 2896598334 @default.
• W2896598334 citedByCount "3" @default.
• W2896598334 countsByYear W28965983342019 @default.
• W2896598334 countsByYear W28965983342021 @default.
• W2896598334 crossrefType "journal-article" @default.
• W2896598334 hasAuthorship W2896598334A5006031381 @default.
• W2896598334 hasAuthorship W2896598334A5040280690 @default.
• W2896598334 hasAuthorship W2896598334A5041537640 @default.
• W2896598334 hasAuthorship W2896598334A5065223112 @default.
• W2896598334 hasAuthorship W2896598334A5088007316 @default.
• W2896598334 hasConcept C106773901 @default.
• W2896598334 hasConcept C115235246 @default.
• W2896598334 hasConcept C119599485 @default.
• W2896598334 hasConcept C121332964 @default.
• W2896598334 hasConcept C127413603 @default.
• W2896598334 hasConcept C131540310 @default.
• W2896598334 hasConcept C145148216 @default.
• W2896598334 hasConcept C147120987 @default.
• W2896598334 hasConcept C147192597 @default.
• W2896598334 hasConcept C147597530 @default.
• W2896598334 hasConcept C147789679 @default.
• W2896598334 hasConcept C149635348 @default.
• W2896598334 hasConcept C152365726 @default.
• W2896598334 hasConcept C161790260 @default.
• W2896598334 hasConcept C162862793 @default.
• W2896598334 hasConcept C178790620 @default.
• W2896598334 hasConcept C185592680 @default.
• W2896598334 hasConcept C191897082 @default.
• W2896598334 hasConcept C192562407 @default.
• W2896598334 hasConcept C198179714 @default.
• W2896598334 hasConcept C198291218 @default.
• W2896598334 hasConcept C41008148 @default.
• W2896598334 hasConcept C49040817 @default.
• W2896598334 hasConcept C544153396 @default.
• W2896598334 hasConcept C55493867 @default.
• W2896598334 hasConcept C57863236 @default.
• W2896598334 hasConcept C58312451 @default.
• W2896598334 hasConcept C62520636 @default.
• W2896598334 hasConcept C69990965 @default.
• W2896598334 hasConcept C8010536 @default.
• W2896598334 hasConceptScore W2896598334C106773901 @default.
• W2896598334 hasConceptScore W2896598334C115235246 @default.
• W2896598334 hasConceptScore W2896598334C119599485 @default.
• W2896598334 hasConceptScore W2896598334C121332964 @default.

• next