Computational investigation on the endohedral borofullerenes MB40 (M=Sc, Y, La)
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| 024 | 7 | 0 | |a 10.1007/s00214-014-1612-4 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-014-1612-4 | ||
| 245 | 0 | 0 | |a Computational investigation on the endohedral borofullerenes MB40 (M=Sc, Y, La) |h [Elektronische Daten] |c [Peng Jin, Qinghua Hou, Chengchun Tang, Zhongfang Chen] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Boron clusters |2 nationallicence | |
| 690 | 7 | |a Borofullerenes |2 nationallicence | |
| 690 | 7 | |a Endohedral fullerenes |2 nationallicence | |
| 690 | 7 | |a Density functional calculations |2 nationallicence | |
| 700 | 1 | |a Jin |D Peng |u School of Materials Science and Engineering, Hebei University of Technology, 300130, Tianjin, People's Republic of China |4 aut | |
| 700 | 1 | |a Hou |D Qinghua |u School of Materials Science and Engineering, Hebei University of Technology, 300130, Tianjin, People's Republic of China |4 aut | |
| 700 | 1 | |a Tang |D Chengchun |u School of Materials Science and Engineering, Hebei University of Technology, 300130, Tianjin, People's Republic of China |4 aut | |
| 700 | 1 | |a Chen |D Zhongfang |u Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, 00931, San Juan, PR, USA |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/2(2015-02-01), 1-10 |x 1432-881X |q 134:2<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-014-1612-4 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-014-1612-4 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Jin |D Peng |u School of Materials Science and Engineering, Hebei University of Technology, 300130, Tianjin, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Hou |D Qinghua |u School of Materials Science and Engineering, Hebei University of Technology, 300130, Tianjin, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Tang |D Chengchun |u School of Materials Science and Engineering, Hebei University of Technology, 300130, Tianjin, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Chen |D Zhongfang |u Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, 00931, San Juan, PR, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/2(2015-02-01), 1-10 |x 1432-881X |q 134:2<1 |1 2015 |2 134 |o 214 | ||