Thermal stability of carbon [n,5] prismanes (n = 2–4): a molecular dynamics study
作者： Konstantin P. Katin , Mikhail M. Maslov
DOI: 10.1080/08927022.2018.1434720
关键词:
摘要: … Therefore, the increase in the effective length of [n,5] prismane leads to the decrease in its lifetime up to the moment of its isomerisation. Nevertheless, the stability of [n,5] prismanes is …
sci-hub.se 参考文章(40)
Koichi Ohno, Hiroaki Tokoyama, Hideo Yamakado, A quantum chemical study of novel carbon structures: Prism carbon tubes Chemical Physics Letters. ,vol. 635, pp. 180- 184 ,(2015) , 10.1016/J.CPLETT.2015.06.060
Stanislav L. Kuzmin, Walter W. Duley, Ab initio calculation of the electronic and vibrational properties of metal-organic molecules based on cyclic C6 intercalated with some group VIII transition metals Annalen der Physik. ,vol. 525, pp. 297- 308 ,(2013) , 10.1002/ANDP.201200255
Konstantin P. Katin, Stanislav A. Shostachenko, Alina I. Avkhadieva, Mikhail M. Maslov, Geometry, Energy, and Some Electronic Properties of Carbon Polyprismanes: Ab Initio and Tight-Binding Study Advances in Physical Chemistry. ,vol. 2015, pp. 1- 6 ,(2015) , 10.1155/2015/506894
Xiao-Jing Han, Yin Wang, Zheng-Zhe Lin, Wenxian Zhang, Jun Zhuang, Xi-Jing Ning, Statistical model for small clusters transforming from one isomer to another Journal of Chemical Physics. ,vol. 132, pp. 064103- ,(2010) , 10.1063/1.3298584
R. Krishnan, J. S. Binkley, R. Seeger, J. A. Pople, Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions Journal of Chemical Physics. ,vol. 72, pp. 650- 654 ,(1980) , 10.1063/1.438955
M. M. Maslov, Simulation of the thermal decomposition of the C9H10 methylcubane molecule Russian Journal of Physical Chemistry B. ,vol. 3, pp. 211- 215 ,(2009) , 10.1134/S1990793109020067
Mikhail M. Maslov, Konstantin P. Katin, On the thermal stability of tetrahedrane: Tight-binding molecular dynamics study principles and practice of constraint programming. ,vol. 387, pp. 66- 68 ,(2011) , 10.1016/J.CHEMPHYS.2011.06.035
Alexey V. Titov, Ivan S. Ufimtsev, Nathan Luehr, Todd J. Martinez, Generating Efficient Quantum Chemistry Codes for Novel Architectures Journal of Chemical Theory and Computation. ,vol. 9, pp. 213- 221 ,(2013) , 10.1021/CT300321A
Roald Hoffmann, An Extended Hückel Theory. I. Hydrocarbons The Journal of Chemical Physics. ,vol. 39, pp. 1397- 1412 ,(1963) , 10.1063/1.1734456
Johannes Kästner, Joanne M. Carr, Thomas W. Keal, Walter Thiel, Adrian Wander, Paul Sherwood, DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations Journal of Physical Chemistry A. ,vol. 113, pp. 11856- 11865 ,(2009) , 10.1021/JP9028968