Theoretical study on monometallic cyanide cluster fullerenes MCNC74 (M=Y, Tb)
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| 008 | 210128e20151101xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2844-5 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2844-5 | ||
| 245 | 0 | 0 | |a Theoretical study on monometallic cyanide cluster fullerenes MCNC74 (M=Y, Tb) |h [Elektronische Daten] |c [Xu Gao, Li-Juan Zhao, Dong-Lai Wang] |
| 520 | 3 | |a New monometallic cyanide cluster endohedral fullerenes MCN@C74 (M=Y, Tb) have been investigated using density functional theory. Four isomers of MCN@C74 are considered based on four lowest energy C74 2− isomers, namely one cage with isolated pentagons and three isomers with a pentagon-pentagon junction. The results show that the variation of the cluster size has slight influence on the structures and relative stabilities of MCN@C74. The MCN@D3h(14246)-C74 derived from the only C74 cage with the isolated pentagons are predicted to possess the lowest energy. More importantly, in MCN@D3h(14246)-C74, the encapsulated YCN or TbCN cluster is triangular, similar to the results reported on YCN@Cs(6)-C82 and TbCN@C2(5)-C82. Furthermore, IR spectra and 13C NMR spectra have also been explored to assist future experimental characterization. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Endohedral fullerene |2 nationallicence | |
| 690 | 7 | |a IR and 13C NMR spectra |2 nationallicence | |
| 690 | 7 | |a MCN@C74 |2 nationallicence | |
| 690 | 7 | |a Stability |2 nationallicence | |
| 700 | 1 | |a Gao |D Xu |u Department of Chemistry, Anshan Normal University, 114007, Anshan, China |4 aut | |
| 700 | 1 | |a Zhao |D Li-Juan |u Department of Chemistry, Anshan Normal University, 114007, Anshan, China |4 aut | |
| 700 | 1 | |a Wang |D Dong-Lai |u Department of Chemistry, Anshan Normal University, 114007, Anshan, China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/11(2015-11-01), 1-8 |x 1610-2940 |q 21:11<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2844-5 |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/s00894-015-2844-5 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Gao |D Xu |u Department of Chemistry, Anshan Normal University, 114007, Anshan, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhao |D Li-Juan |u Department of Chemistry, Anshan Normal University, 114007, Anshan, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wang |D Dong-Lai |u Department of Chemistry, Anshan Normal University, 114007, Anshan, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/11(2015-11-01), 1-8 |x 1610-2940 |q 21:11<1 |1 2015 |2 21 |o 894 | ||