Abstract
We have applied density functional calculations to study reactions SiX3 + Si20X20, and CX3 + Si20X20 (X = H, F) based on two reaction channels (H- or F-abstraction and H-or F-displacement from Si20H20 and Si20F20). Our results show that SiX3 radicals prefer the hydrogen or halogen atom abstraction from Si20H20 and Si20F20 fullerenes. The exothermic reaction channels are proceed via reactant-like transition states i.e. the elongation of the breaking bonds of transition states is smaller than that of their forming bonds. Among the mentioned reaction channels, the reactions of SiF3 radical with Si20F20 and CF3 radical with Si20H20 are most favorable both thermodynamically and kinetically with the lowest barrier height exothermic character. Generally, the reactions of Si20H20 and Si20F20 with SiF3 radical are more favorable than SiH3 radical and the reaction of CH3 and CF3 radicals with Si20H20 fullerenes is more favorable than SiH3 and SiF3 radicals. These results are in agreement with the electrostatic surface potentials of reactants.
Similar content being viewed by others
References
A. Cullis and L. Canham (1991). Nature 353, 335.
X. L. Zhu and X. C. Zeng (2003). J. Chem. Phys. 118, 3558.
A. J. Koblar, M. Horoi, I. Chaudhuri, T. Frauenheim, and A. A. Shvartsburg (2004). Phys. Rev. Lett. 93, 013401.
V. Lindroos, M. Tilli, A. Lehto, and T. Motooka Handbook of Silicon Based MEMS Materials and Technologies Handbook of silicon based MEMS materials and technologies, 2nd ed (Elsevier, New York, 2015).
J.-G. Han and H. Frank (2009). J. Comput. Theor. Nanosci. 6, 257.
A. Grosman and C. Ortega in L. T. Canham (ed.), Properties of Porous Silicon (The Institution of Electrical Engineers, London, 1997).
S. Nešpůrek, G. Wang, and K. Yoshino (2005). J. Optoelectron. Adv. Mater. 7, 223.
A. J. Karttunen, M. Linnolahti, and T. A. Pakkanen (2007). J. Phys. Chem. C 111, 2545.
F. Pichierri and V. Kumar (2009). J. Mol. Struc. 900, 71.
M. Harada, S. Osawa, E. Osawa, and E. D. Jemmis (1994). Chem. Lett. 23, 1037.
Q. Sun, Q. Wang, P. Jena, B. K. Rao, and Y. Kawazoe (2003). Phys. Rev. Lett. 90, 135503.
G. Belomoin, G. Belomoin, J. Therrien, A. Smith, S. Rao, R. Twesten, S. Chaieb, M. H. Nayfeh, L. Wagner, and L. Mitas (2002). Appl. Phys. Lett. 80, 841.
V. Kumar and Y. Kawazoe (2003). Phys. Rev. Lett. 90, 055502.
H. Hiura, T. Miyazaki, and T. Kanayama (2001). Phys. Rev. Lett. 86, 1733.
A. D. Zdetsis (2007). Phys. Rev. B 75, 085409.
L. Wang, D. Li, and D. Yang (2006). Mol. Simulat. 32, 663.
F. Pichierri, V. Kumar, and Y. Kawazoe (2004). Chem. Phys. Lett. 383, 544–548.
M. Anafcheh and R. Ghafouri (2014). Phosphorus Sulfur 189, 60–73.
A. D. Zdetsis (2007). Phys. Rev. B 76, 075402.
Y. Zhao and D. G. Truhlar (2008). Theor. Chem. Acc. 120, 215.
P. C. Hariharan and J. A. Pople (1974). Mol. Phys. 27, 209.
Y. Zhang, A. Wu, X. Xu, and Y. Yan (2007). J. Phys. Chem. A 111, 9431.
R. Ghafouri and F. Ektefa (2015). Struct. Chem. 26, 507.
M. Anafcheh and R. Ghafouri (2014). Physica E 56, 351.
M. Anafcheh and R. Ghafouri (2014). Comput. Theo. Chem. 1034, 32.
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery (1993). J. Comput. Chem. 14, 1347.
K. Kuchitsu Structure of free polyatomic molecules basic data (Springer, Berlin, 1998).
G. S. Hammond (1955). J. Am. Chem. Soc. 77, 334.
K. Fukui (1981). Acc. Chem. Res. 14, 363.
J. Murray, J. M. Seminario, M. C. Concha, and P. Politzer (1992). Int. J. Quantum Chem. 44, 113.
C. J. Crasto and E. D. Stevens (1998). J. Mol. Struc. 454, 51.
Author information
Authors and Affiliations
Corresponding author
Electronic supplementary material
Below is the link to the electronic supplementary material.
Rights and permissions
About this article
Cite this article
Ghafouri, R., Ektefa, F. Exploring the Mechanism of Reactions of SiX3 and CX3 Radicals with Si20X20 Fullerenes (X = H, F): A Density Functional Study. J Clust Sci 27, 1719–1728 (2016). https://doi.org/10.1007/s10876-016-1033-8
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10876-016-1033-8