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- W2796756076 endingPage "272" @default.
- W2796756076 startingPage "265" @default.
- W2796756076 abstract "From the large variety of C20C720 fullerenes, the energetically most stable isomers were chosen and studied within the PBE/3ζ quantum-chemical approximation. A phenomenological model of the dependence of the standard enthalpy of formation and entropy of the selected isomers on the number of the carbon atoms is developed. From the analysis of the constants of the phenomenological model, it follows that the C60, C70, C180, and C1500 molecules hold a prominent position among the hypothetical and/or experimentally discovered fullerenes. For the selected energy-stable isomers, the values of the singlet-triplet splitting were calculated. The ground state of the C260C3, C320D3d and C500D3d molecules were found to be of triplet multiplicity that may indicate their low kinetic stability and/or possibility of existence in the derivatized forms. In view of the lack of relevant experimental thermodynamic data on fullerenes, the obtained in this work approximation dependences, expressed in a simple analytical form, may provide useful tool for fast assessing the energetic characteristics of fullerenes, as well as for prediction of those undiscovered yet." @default.
- W2796756076 created "2018-04-24" @default.
- W2796756076 creator A5011508678 @default.
- W2796756076 creator A5044255298 @default.
- W2796756076 creator A5047189069 @default.
- W2796756076 creator A5071599981 @default.
- W2796756076 date "2018-07-01" @default.
- W2796756076 modified "2023-10-16" @default.
- W2796756076 title "On the upper bound of the thermodynamic stability of fullerenes from small to giant" @default.
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