Physics and Chemistry of Fullerenes from ab initio Molecular Dynamics
作者： Wanda Andreoni
DOI: 10.1007/978-94-011-0984-0_10
关键词:
摘要: A short review of the application ab initio molecular dynamics Car-Parrinello method to study fullerenes and fullerides is presented. Some examples are discussed with emphasis on those physical chemical aspects where new insight has been gained.
springer.com
sci-hub.st 参考文章(38)
José Luís Martins, N. Troullier, Structural and electronic properties ofKnC60 Physical Review B. ,vol. 46, pp. 1766- 1772 ,(1992) , 10.1103/PHYSREVB.46.1766
C Gu, F Stepniak, DM Poirier, MB Jost, PJ Benning, Y Chen, TR Ohno, José Luís Martins, JH Weaver, J Fure, RE Smalley, Metallic and insulating phases of Li x C 60 , Na x C 60 , and Rb x C 60 Physical Review B. ,vol. 45, pp. 6348- 6351 ,(1992) , 10.1103/PHYSREVB.45.6348
Wanda Andreoni, François Gygi, Michele Parrinello, Doping-induced distortions and bonding in K6C60 and Rb6C60. Physical Review Letters. ,vol. 68, pp. 823- 826 ,(1992) , 10.1103/PHYSREVLETT.68.823
Y. Yoshinari, H. Alloul, G. Kriza, K. Holczer, Molecular dynamics in K3C60: A 13C NMR study. Physical Review Letters. ,vol. 71, pp. 2413- 2416 ,(1993) , 10.1103/PHYSREVLETT.71.2413
D. R. McKenzie, C. A. Davis, D. J. H. Cockayne, D. A. Muller, A. M. Vassallo, The structure of the C 70 molecule Nature. ,vol. 355, pp. 622- 624 ,(1992) , 10.1038/355622A0
D.W. Murphy, M.J. Rosseinsky, R.M. Fleming, R. Tycko, A.P. Ramirez, R.C. Haddon, T. Siegrist, G. Dabbagh, J.C. Tully, R.E. Walstedt, Synthesis and characterization of alkali metal fullerides: AxC60 Journal of Physics and Chemistry of Solids. ,vol. 53, pp. 1321- 1332 ,(1992) , 10.1016/0022-3697(92)90230-B
Chahan Yeretzian, John B. Wiley, Karoly Holczer, Tim Su, Song Nguyen, Richard B. Kaner, Robert L. Whetten, Partial separation of fullerenes by gradient sublimation The Journal of Physical Chemistry. ,vol. 97, pp. 10097- 10101 ,(1993) , 10.1021/J100141A033
Jorge Kohanoff, Wanda Andreoni, Michele Parrinello, Zero-point-motion effects on the structure of C60. Physical Review B. ,vol. 46, pp. 4371- 4373 ,(1992) , 10.1103/PHYSREVB.46.4371
Arne. Rosen, Bo. Waestberg, First-principle calculations of the ionization potentials and electron affinities of the spheroidal molecules carbon (C60) and lanthanum carbude (LaC60) Journal of the American Chemical Society. ,vol. 110, pp. 8701- 8703 ,(1988) , 10.1021/JA00234A024
W I F David, D S Sivia, T J S Dennis, J P Hare, K Prassides, A pair correlation function study of the structure of C60 Journal of Physics: Condensed Matter. ,vol. 4, pp. 6087- 6094 ,(1992) , 10.1088/0953-8984/4/28/009