TY - JOUR AU - Karpenko, A.B. AU - Kuts, V.S. AU - Snegir, S.V. AU - Pokrovskiy, V.A. PY - 2012/07/30 Y2 - 2024/03/29 TI - Regularities in Fullerene C60 Fragmentation According to Laser-Desorption Mass-Spectrometric and Quantum Chemical Data JF - Ukrainian Journal of Physics JA - Ukr. J. Phys. VL - 57 IS - 7 SE - Nanosystems DO - 10.15407/ujpe57.7.767 UR - https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2021235 SP - 767 AB - <p>Experimental and theoretical results concerning the regularities in the fullerene C<sub>60</sub> fragmentation are reported. The destruction of C<sub>60</sub> thermally deposited onto a silicon substrate is studied with the use of laser-desorption mass spectrometry and provided various values of laser radiation power. The intensity of<br>[C<sub>60</sub>]<sup>+</sup> ions in the mass spectrum is shown to increase linearly, when the laser radiation power grows from 30 to 70% of its maximum. At the same time, the relative degree of C<sub>60&nbsp; </sub>fragmentation first increases and then saturates at 50% of the laser power maximum. Two possible mechanisms of fullerene ionization are proposed. The electron structures of molecular, C<sub>60–2<em>n</em></sub>, and cationic, [C<sub>60–2<em>n</em></sub>]<sup>+</sup>, fullerene forms, where the parameter <em>n</em> = 0 to 4 indicates the number of lost C<sub>2</sub> fragments, are calculated within the quantum chemistry method. The boundary molecular orbitals (<em>E</em><sub>HOMO</sub> and <em>E</em><sub>LUMO</sub>), adiabatic ionization potentials, and electron affinities are calculated.</p> ER -