caa a22 4500 605488517 CHVBK 20210128100455.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00214-014-1612-4 doi (NATIONALLICENCE)springer-10.1007/s00214-014-1612-4 Computational investigation on the endohedral borofullerenes MB40 (M=Sc, Y, La) [Elektronische Daten] [Peng Jin, Qinghua Hou, Chengchun Tang, Zhongfang Chen] Stimulated by the recent fascinating finding of all-boron fullerene B40 (Zhai et al. in Nat Chem 6:727-731, 2014), we systematically investigated the structures, stabilities and electronic properties of its endohedral derivatives M@B40 (M=Sc, Y, La) by means of density functional theory computations. The binding energies of M@B40 are closely comparable with the classical M@C 2v (9)-C82 family, suggesting the considerable possibility to experimentally achieve these endohedral borofullerenes. The paramagnetic M@B40 molecules can easily form stable dimers with quenched magnetism, which could be avoided by exohedral functionalization and promise potential applications in the design of nanodevices. Furthermore, the infrared absorption spectra and 11B nuclear magnetic resonance spectra were computed to assist future experimental characterization. Springer-Verlag Berlin Heidelberg, 2015 Boron clusters nationallicence Borofullerenes nationallicence Endohedral fullerenes nationallicence Density functional calculations nationallicence Jin Peng School of Materials Science and Engineering, Hebei University of Technology, 300130, Tianjin, People's Republic of China aut Hou Qinghua School of Materials Science and Engineering, Hebei University of Technology, 300130, Tianjin, People's Republic of China aut Tang Chengchun School of Materials Science and Engineering, Hebei University of Technology, 300130, Tianjin, People's Republic of China aut Chen Zhongfang Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, 00931, San Juan, PR, USA aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/2(2015-02-01), 1-10 1432-881X 134:2<1 2015 134 214 https://doi.org/10.1007/s00214-014-1612-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-014-1612-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Jin Peng School of Materials Science and Engineering, Hebei University of Technology, 300130, Tianjin, People's Republic of China aut NATIONALLICENCE 700 1- Hou Qinghua School of Materials Science and Engineering, Hebei University of Technology, 300130, Tianjin, People's Republic of China aut NATIONALLICENCE 700 1- Tang Chengchun School of Materials Science and Engineering, Hebei University of Technology, 300130, Tianjin, People's Republic of China aut NATIONALLICENCE 700 1- Chen Zhongfang Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, 00931, San Juan, PR, USA aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/2(2015-02-01), 1-10 1432-881X 134:2<1 2015 134 214