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Inne
Density functional theory based molecular dynamics simulations of C70O3 doped with light molecules.
Autorzy
Rok wydania
2014
Czasopismo
Numer woluminu
428
Strony
121-126
DOI
10.1016/j.chemphys.2013.10.011
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
We demonstrate that light molecules such as H2, N2, H2O, NH3, BH3, CH4, and HCl can move freely inside C70 in the space roughly defined between planes of d-type carbon atoms. Contrary to that, two H2 molecules, when inserted into C70, do not cross the equatorial plane of the fullerene. The enthalpy of the ozone ring opening in C70O3 monoozonide doped with light molecules depends little on the identity of the guest. Surprisingly, two H2 molecules inside the cage modify the relative stability of the C70O3 isomer series by some 3.5 kcal mol−1.
Słowa kluczowe
Fullerene, endohedral quest, ozonide, reaction mechanism
Adres publiczny
http://dx.doi.org/10.1016/j.chemphys.2013.10.011
Strona internetowa wydawcy
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