Revisit of the Saito–Dresselhaus–Dresselhaus C2 ingestion model: on the mechanism of atomic-carbon-participated fullerene growth
作者： Wei-Wei Wang , Jing-Shuang Dang , Xiang Zhao , Shigeru Nagase
DOI: 10.1039/C7NR04966H
关键词:
摘要: We introduce a mechanistic study based on controversial fullerene bottom-up growth model proposed by R. Saito, G. Dresselhaus, and M. S. Dresselhaus. The so-called SDD C2 addition has been dismissed as chemically inadmissible but here we prove that it is feasible via successive atomic-carbon-participated migration reactions. Kinetic calculations the formation of isolated pentagon rule (IPR)-obeying C70 Y3N@C80 are carried out employing for first time. A stepwise mechanism with considerably low barrier ca. 2 eV which about 3 lower than conventional isomerization-containing pathway.
rsc.org
sci-hub.se 参考文章(44)
H. W. Kroto, J. R. Heath, S. C. O’Brien, R. F. Curl, R. E. Smalley, C 60 : Buckminsterfullerene Nature. ,vol. 318, pp. 162- 163 ,(1985) , 10.1038/318162A0
D. E. Manolopoulos, P. W. Fowler, An atlas of fullerenes Dover Publications. ,(1995)
Li-Hua Gan, Dan Lei, Chong Zhao, A computational study on Sc2S@C68 and Sc2O2@C68 RSC Advances. ,vol. 5, pp. 30409- 30415 ,(2015) , 10.1039/C5RA02915E
Yihan Ma, Taishan Wang, Jingyi Wu, Yongqiang Feng, Wei Xu, Li Jiang, Junpeng Zheng, Chunying Shu, Chunru Wang, Size effect of endohedral cluster on fullerene cage: Preparation and structural studies of Y3N@C78-C2 Nanoscale. ,vol. 3, pp. 4955- 4957 ,(2011) , 10.1039/C1NR11327E
Holger F. Bettinger, Boris I. Yakobson, Gustavo E. Scuseria, Scratching the surface of buckminsterfullerene: the barriers for Stone-Wales transformation through symmetric and asymmetric transition states. Journal of the American Chemical Society. ,vol. 125, pp. 5572- 5580 ,(2003) , 10.1021/JA0288744
Alexandre A. Shvartsburg, Robert R. Hudgins, Philippe Dugourd, Rafael Gutierrez, Thomas Frauenheim, Martin F. Jarrold, Observation of "Stick" and "Handle" intermediates along the fullerene road Physical Review Letters. ,vol. 84, pp. 2421- 2424 ,(2000) , 10.1103/PHYSREVLETT.84.2421
Stephan Irle, Guishan Zheng, Zhi Wang, Keiji Morokuma, The C60 Formation Puzzle “Solved”: QM/MD Simulations Reveal the Shrinking Hot Giant Road of the Dynamic Fullerene Self-Assembly Mechanism Journal of Physical Chemistry B. ,vol. 110, pp. 14531- 14545 ,(2006) , 10.1021/JP061173Z
Riichiro Saito, G. Dresselhaus, M.S. Dresselhaus, Topological defects in large fullerenes Chemical Physics Letters. ,vol. 195, pp. 537- 542 ,(1992) , 10.1016/0009-2614(92)85559-S
A.J. Stone, D.J. Wales, Theoretical studies of icosahedral C60 and some related species Chemical Physics Letters. ,vol. 128, pp. 501- 503 ,(1986) , 10.1016/0009-2614(86)80661-3
James F. Christian, Zhimin Wan, Scott L. Anderson, Fullerene (C61+) production and decomposition in carbon-13 (1+) + fullerene (C60) collisions: carbon-atom exchange and the fragmentation pattern as a function of energy The Journal of Physical Chemistry. ,vol. 96, pp. 3574- 3576 ,(1992) , 10.1021/J100188A005