Matches in SemOpenAlex for { <https://semopenalex.org/work/W1661717501> ?p ?o ?g. }
- W1661717501 abstract "We present a theoretical study of the structure and electronic properties of positively charged C60(q+) and C58(q+) fullerenes (q = 0-14). Electronic energies and optimum geometries have been obtained using density-functional theory with the B3LYP functional for exchange and correlation. We have found that closed- and semiclosed-shell C60(q+) ions (q = 0, 5, and 10) preserve the original icosahedral symmetry of neutral C60. For other charges, significant distortions have been obtained. The C58(q+) fullerenes are, in general, less symmetric, being C58(8+) the closest to the spherical shape. Most C60(q+) fullerenes follow Hund's rule for spin multiplicity, while most C58(q+) fullerenes are more stable with the lowest spin multiplicity. The calculated ionization potentials for both kinds of fullerenes increase almost linearly with charge, except in the vicinity of C60(10+) and C58(8+). We have also explored the region of the potential-energy surface of C60(q+) that leads to asymmetric fission. Minima and transition states corresponding to the last steps of the fission process have been obtained. This has led us to conclude that, for 3 < or = q < or = 8, C2(+) emission is the preferred fragmentation channel, whereas, for higher q values, emission of two charged atomic fragments is more favorable. The corresponding fission barrier vanishes for q > 14." @default.
- W1661717501 created "2016-06-24" @default.
- W1661717501 creator A5004856307 @default.
- W1661717501 creator A5009292857 @default.
- W1661717501 creator A5088962832 @default.
- W1661717501 date "2005-11-08" @default.
- W1661717501 modified "2023-10-18" @default.
- W1661717501 title "Structure and electronic properties of highly charged C60 and C58 fullerenes" @default.
- W1661717501 cites W11476871 @default.
- W1661717501 cites W1530069791 @default.
- W1661717501 cites W1959247487 @default.
- W1661717501 cites W1965721769 @default.
- W1661717501 cites W1970048001 @default.
- W1661717501 cites W1976683442 @default.
- W1661717501 cites W1977801807 @default.
- W1661717501 cites W1981368803 @default.
- W1661717501 cites W1981702075 @default.
- W1661717501 cites W1984884604 @default.
- W1661717501 cites W1985780517 @default.
- W1661717501 cites W1989441182 @default.
- W1661717501 cites W1997142089 @default.
- W1661717501 cites W1998235713 @default.
- W1661717501 cites W1999476305 @default.
- W1661717501 cites W2001829135 @default.
- W1661717501 cites W2009155430 @default.
- W1661717501 cites W2013331955 @default.
- W1661717501 cites W2014349455 @default.
- W1661717501 cites W2017391791 @default.
- W1661717501 cites W2019104769 @default.
- W1661717501 cites W2019166365 @default.
- W1661717501 cites W2021388049 @default.
- W1661717501 cites W2023271753 @default.
- W1661717501 cites W2026737684 @default.
- W1661717501 cites W2028877038 @default.
- W1661717501 cites W2036359933 @default.
- W1661717501 cites W2036583938 @default.
- W1661717501 cites W2036788669 @default.
- W1661717501 cites W2037395286 @default.
- W1661717501 cites W2043597818 @default.
- W1661717501 cites W2045951474 @default.
- W1661717501 cites W2046408820 @default.
- W1661717501 cites W2046608018 @default.
- W1661717501 cites W2047234029 @default.
- W1661717501 cites W2047270767 @default.
- W1661717501 cites W2048349204 @default.
- W1661717501 cites W2050469399 @default.
- W1661717501 cites W2053924639 @default.
- W1661717501 cites W2058523762 @default.
- W1661717501 cites W2058719927 @default.
- W1661717501 cites W2061897816 @default.
- W1661717501 cites W2064343006 @default.
- W1661717501 cites W2065997063 @default.
- W1661717501 cites W2067464527 @default.
- W1661717501 cites W2070764332 @default.
- W1661717501 cites W2070903372 @default.
- W1661717501 cites W2072753923 @default.
- W1661717501 cites W2075617717 @default.
- W1661717501 cites W2078669370 @default.
- W1661717501 cites W2079935930 @default.
- W1661717501 cites W2080261505 @default.
- W1661717501 cites W2080725525 @default.
- W1661717501 cites W2082889849 @default.
- W1661717501 cites W2083498083 @default.
- W1661717501 cites W2085415650 @default.
- W1661717501 cites W2086179497 @default.
- W1661717501 cites W2092211141 @default.
- W1661717501 cites W2134225893 @default.
- W1661717501 cites W2143981217 @default.
- W1661717501 cites W2153099528 @default.
- W1661717501 cites W2328317927 @default.
- W1661717501 cites W2328605764 @default.
- W1661717501 cites W2949417030 @default.
- W1661717501 cites W2952565834 @default.
- W1661717501 cites W3103831453 @default.
- W1661717501 cites W4210973111 @default.
- W1661717501 cites W4211143374 @default.
- W1661717501 doi "https://doi.org/10.1063/1.2104467" @default.
- W1661717501 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16292907" @default.
- W1661717501 hasPublicationYear "2005" @default.
- W1661717501 type Work @default.
- W1661717501 sameAs 1661717501 @default.
- W1661717501 citedByCount "41" @default.
- W1661717501 countsByYear W16617175012012 @default.
- W1661717501 countsByYear W16617175012013 @default.
- W1661717501 countsByYear W16617175012014 @default.
- W1661717501 countsByYear W16617175012018 @default.
- W1661717501 countsByYear W16617175012019 @default.
- W1661717501 countsByYear W16617175012020 @default.
- W1661717501 countsByYear W16617175012021 @default.
- W1661717501 countsByYear W16617175012022 @default.
- W1661717501 crossrefType "journal-article" @default.
- W1661717501 hasAuthorship W1661717501A5004856307 @default.
- W1661717501 hasAuthorship W1661717501A5009292857 @default.
- W1661717501 hasAuthorship W1661717501A5088962832 @default.
- W1661717501 hasConcept C111919701 @default.
- W1661717501 hasConcept C113709186 @default.
- W1661717501 hasConcept C121332964 @default.
- W1661717501 hasConcept C12294094 @default.
- W1661717501 hasConcept C134306372 @default.
- W1661717501 hasConcept C145148216 @default.