References
- S. Wolf, W. Klopper and C. Feldmann, Chem. Commun. 54, 1217 (2018). doi:10.1039/c7cc08091c.
- Z. Mahdavifar, M. Afshari, A. Bagheri and A. Arab, Polyhedron. 193, 114874 (2020). doi:10.1016/j.poly.2020.114874.
- O. Kysliak and A. Schnepf, Z. Anorg. Allg. Chem. 645, 335 (2018). doi:10.1002/zaac.201800296.
- S.J. Lu, U. Farooq, H.G. Xu, X.L. Xu and W.J. Zheng, Chin J. Chem. Phys. 32, 229–240 (2019). doi:10.1063/1674-0068/cjcp1902036.
- D. Bandyopadhyay and P. Sen, J. Phys. Chem. A. 114, 1835–1842 (2010). doi:10.1021/jp905561n.
- O. Kysliak, T. Kunz and A. Schnepf, Eur. J. Inorg. Chem. 4, 805–810 (2017). doi:10.1002/ejic.201601134.
- W.C. Lu, C.Z. Wang, L.Z. Zhao, W. Zhang, W. Qin and K.M. Ho, Phys. Chem. Chem. Phys. 12, 8551 (2010). doi:10.1039/c004059b.
- X.Y. shen, D. Die, J.P. Yang and J.J. Guo, Mater. Chem. Phys. 273, 125134 (2021). doi:10.1016/j.matchemphys.2021.125134.
- L. Lai, D. Die, B.X. Zheng and Q. Du, J. Phys. Chem. Solids. 148, 109757 (2021). doi:10.1016/j.jpcs.2020.109757.
- D. Die, B.X. Zheng, J.Y. Yue, J.J. Guo and Q. Du, Physica E. 117, 113805 (2020). doi:10.1016/j.physe.2019.113805.
- Y.C. Fu, D. Die, L. Chen, B. Zhu and H.L. Yin, Mol. Phys. 118, 1622051 (2020). doi:10.1080/00268976.2019.1622051.
- M. Ohara, K. Miyajima, A. Pramann, A. Nakajima and K. Kaya, J. Phys. Chem. A. 106, 3702–3705 (2002). doi:10.1021/jp012952c.
- Q. Peng and J. Shen, J. Chem. Phys. 128, 084711 (2008). doi:10.1063/1.2834691
- A. Grubisic, Y.J. Ko, H.P. Wang and K.H. Bowen, J. Am. Chem. Soc. 131, 10783–10790 (2009). doi:10.1021/ja805205r.
- R.N. Zhao and J.G. Han, RSC Adv. 4, 64410–64418 (2014). doi:10.1039/C4RA11828F.
- C.G. Li, L.J. Pan, P. Shao, L.P. Ding, H.T. Feng, D.B. Luo and B. Liu, Theor. Chem. Acc. 134, 34 (2015). doi:10.1007/s00214-015-1623-9.
- L.Y. Hou, J.C. Yang and Y.M. Liu, J. Mol. Model. 22, 193 (2016). doi:10.1007/s00894-016-3058-1.
- J. Wang and J.G. Han, Chem. Phys. 342, 253–259 (2007). doi:10.1016/j.chemphys.2007.10.008.
- J. Wang and J.G. Han, J. Phys. Chem. A. 112, 3224–3230 (2008). doi:10.1021/jp710238t.
- X. Liang, X. Kong, S.J. Lu, Y. Huang, J. Zhao, H.G. Xu, W. Zheng and X.C. Zeng, J. Phys. Condens. Matter. 30, 335501 (2018). doi:10.1088/1361-648X/aad2bf.
- A.K. Singh, V. Kumar and Y. Kawazoe, Eur. Phys. J. D. 34, 295–298 (2005). doi:10.1140/epjd/e2005-00162-1.
- K. Singh, V. Kumar and Y. Kawazoe, Phy. Rev. B. 71, 075312 (2005). doi:10.1103/PhysRevB.71.075312.
- K. Singh, V. Kumar and Y. Kawazoe, J. Phys. Chem. B. 109, 15187–15189 (2005 doi:10.1021/jp053169d.
- J. Wang and J.G. Han, J. Phys. Chem. B. 110, 7820–7827 (2006). doi:10.1021/jp0571675.
- J. Wang and J.G. Han, J. Phys. Chem. A. 110, 12670–12677 (2006). doi:10.1021/jp0636219.
- X.J. Hou, G. Gopakumar, P. Lievens and M.T. Nguyen, J. Phys. Chem. A. 111, 13544–13553 (2007). doi:10.1021/jp0773233.
- X.J. Deng, X.Y. Kong, H.G. Xu, X.L. Xu, G. Feng and W.J. Zheng, J. Phys. Chem. C. 119, 11048–11055 (2015). doi:10.1021/jp511694c.
- X.J. Deng, X.Y. Kong, X.L. Xu, H.G. Xu and W.J. Zheng, Chemphyschem. 15, 3987–3993 (2014). doi:10.1002/cphc.201402615.
- Y. Jin, S. Lu, A. Hermann, X. Kuang, C. Zhang, C. Lu, H. Xu and W.J. Zheng, Sci. Rep. 6, 30116 (2016). doi:10.1038/srep30116.
- X.J. Deng, X.Y. Kong, X.L. Xu, H.G. Xu and W.J. Zheng, RSC Adv. 49, 25963–25968 (2014). doi:10.1039/C4RA02897J.
- S.J. Lu, L.R. Hu, X.L. Xu, H.G. Xu, H. Chen and W.J. Zheng, Phys. Chem. Chem. Phys. 18, 20321–20329 (2016). doi:10.1039/C6CP00373G.
- S. He and J.C. Yang, J. Clust. Sci. 28, 2309–2322 (2017). doi:10.1007/s10876-017-1225-x.
- J. Atobe, K. Koyasu, S. Furusea and A. Nakajima, Phys. Chem. Chem. Phys. 14, 9403 (2012). doi:10.1039/c2cp23247b.
- Y.W. Fan, X.Y. Kong, L.J. Zhao, H.Q. Wang, H.F. Li, Q. Zhan, B. Xie, H.G. Xu and W.J. Zheng, J. Chem. Phys. 154, 204302 (2021). doi:10.1063/5.0053414.
- M. Saunders, J. Comput. Chem. 25, 621–626 (2004). doi:10.1002/jcc.10407.
- H.Q. Wang, H.F. Li and X.Y. Kuang, Phys. Chem. Chem. Phys. 14, 5272 (2012). doi:10.1039/c2cp40112f.
- H.Q. Wang and H.F. Li, RSC Adv. 4, 29782–29793 (2014). doi:10.1039/C4RA03788J.
- H.F. Li and H.Q. Wang, R. Soc. Open Sci. 5, 171019 (2018). doi:10.1098/rsos.171019.
- Y.W. Fan, H.Q. Wang and H.F. Li, Phys. Chem. Chem. Phys. 22, 20545–20552 (2020). doi:10.1039/D0CP03754K.
- Y.W. Fan, H.Q. Wang and H.F. Li, Chem. Phys. 538, 110918 (2020). doi:10.1016/j.chemphys.2020.110918.
- H.Q. Wang and H.F. Li, J. Chem. Phys. 137, 164304 (2012). doi:10.1063/1.4760658.
- Q. Zhan, X.L. Tian, H.F. Li, H.C. Zhang, Y. Zhu, K. Feng, Y.W. Fan and H.Q. Wang, J. Mol. Model. 26, 337 (2020). doi:10.1007/s00894-020-04589-w.
- H.F. Li, X.Y. Kuang and H.Q. Wang, Phys. Lett. A. 375, 2836–2844 (2011). doi:10.1016/j.physleta.2011.06.015.
- J. Zhang and M. Dolg, Phys. Chem. Chem. Phys. 17, 24173–24181 (2015). doi:10.1039/C5CP04060D.
- J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865–3868 (1996). doi:10.1103/PhysRevLett.77.3865.
- M. Dolg, H. Stoll, A. Savin and H. Preuss, Theor. Chim. Acta. 75, 173–194 (1989). doi:10.1007/BF00528565.
- X.Y. Cao and M. Dolg, J. Mol. Struct. (Theochem). 581, 139–147 (2002). doi:10.1016/S0166-1280(01)00751-5.
- P.J. Hay and W.R. Wadt, J. Chem. Phys. 82, 284–298 (1985). doi:10.1063/1.448800.
- L.E. Roy, P.J. Hay and R.L. Martin, J. Chem. Theory Comput. 4, 1029–1031 (2008). doi:10.1021/ct8000409.
- C.E. Check, T.O. Faust, J.M. Bailey, B.J. Wright, T.M. Gilbert and L.S. Sunderlin, J. Phys. Chem. A. 105, 8111–8116 (2001). doi:10.1021/jp011945l.
- M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski and D.J. Fox, Gaussian 09, Revision C.01 (Gaussian, Inc., Wallingford, CT, 2010).
- T. Lu and F. Chen, J. Comput. Chem. 33, 580–592 (2012). doi:10.1002/jcc.22885.
- W. Humphrey, A. Dalke and K. Schulten., J. Mol. Graphics. 14, 33–38 (1996). doi:10.1016/0263-7855(96)00018-5.