期刊
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
卷 198, 期 1-2, 页码 1-14出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S1387-3806(00)00192-5
关键词
C-60; fullerenes; binding energy; evaporation energy; appearance energies; kinetic shifts; kinetic energy release distributions; metastable fractions; breakdown curves; transition state; activation entropy; Gspann parameter; DFT calculations; thermionic emission; radiative decay; RRKM; finite heat bath theory
This article reviews, on the basis of mass spectrometric experiments, the current status concerning the C-2 binding energy or evaporation energy in C-60, D(C-58-C-2)= Delta E-vap(C-60). Kinetic energy release distributions, time-resolved metastable fractions, breakdown curves, and thermionic emission rates all point to Delta E-vap(C-60(+)) greater than or equal to 9.5 eV and Delta E-vap(C-60) greater than or equal to 10 eV. These results are in agreement with high-level ab initio density functional theory calculations and with expectations from the known heats of formation of C-60, C-70, and C-2. The C-2 evaporation is characterized by a very loose transition state with a pre-exponential factor close to the calculated upper limit. (C) 2000 Elsevier Science B.V.
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