caa a22 4500 46322857X CHVBK 20180405153234.0 cr unu---uuuuu 170326e20070901xx s 000 0 eng 10.1007/s10853-007-1576-z doi (NATIONALLICENCE)springer-10.1007/s10853-007-1576-z Shen Haijun School of Aeronautics & Astronautics, Nanjing University of Aeronautics & Astronautics, 210016, Nanjing, China aut Mechanical properties and electronic structures of compressed C60, C180 and C60C180 fullerene molecules [Elektronische Daten] [Haijun Shen] Molecular dynamics simulations were performed for compressed C60, C180 and C60@C180 fullerene molecules, and the semi-empirical PM3 calculations were carried out to obtain the electronic structure of the compressed fullerenes. According to the obtained results, the differences of mechanical properties between these compressed fullerenes, as well as the changes of their FMO (Frontier molecular orbital) energy-levels during compression, were discussed. It is shown that (1) the C60 molecule has much higher load-support and energy-absorbing capability than the C180 and C60@C180 molecules, and the C60@C180 is only slightly superior to the C180, (2) of the three molecules, the C60 molecule has the best chemical-stability, and the C60@C180 molecule has the worst one, (3) with the increase of compressive strain, both the C60 and C60@C180 molecules become more chemically active, and (4) when the compressed C180 molecule caves in at the loading position(s), its chemical-stability decreases abruptly. Springer Science+Business Media, LLC, 2007 Journal of Materials Science Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 42/17(2007-09-01), 7337-7342 0022-2461 42:17<7337 2007 42 10853 https://doi.org/10.1007/s10853-007-1576-z text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10853-007-1576-z text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Shen Haijun School of Aeronautics & Astronautics, Nanjing University of Aeronautics & Astronautics, 210016, Nanjing, China aut NATIONALLICENCE 773 0- Journal of Materials Science Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 42/17(2007-09-01), 7337-7342 0022-2461 42:17<7337 2007 42 10853 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer