Structural Chemistry

, Volume 29, Issue 1, pp 139–146 | Cite as

Probing the geometries and electronic properties of charged Zr2Si n q (n = 1–12, q = ±1) clusters

  • Tie Ye
  • Chang-geng Luo
  • Bo Xu
  • Shuai ZhangEmail author
  • Hai-zhen SongEmail author
  • Gen-quan Li
Original Research


The effect of double zirconium atoms doping on the geometries and electronic properties of charged Si n clusters have been studied using the density functional theory at B3LYP level. Compared with neutral Zr2Si n clusters, the structures of lowest-energy Zr2Si n ±1 clusters shown different appearances except for Zr2Si2,4,7,8 −1 and Zr2Si1,4,6–8 +1. The analysis of stabilities indicated that the Zr2Si2,6 −1 and Zr2Si10 +1 are the magic clusters and the stabilities of Zr2Si n cluster can be enhanced by gain or lost electron. The analysis of internal charge transfer revealed that strong spd hybridization exists in the Zr atoms. The results of electron localization function indicated the presence of the weak ionic bond between Zr and Si atoms. Finally, the ionization potential and electron affinity are discussed.


Zr2-doped Sin cluster Geometrical structures Electronic properties 



This work was supported by the Innovation Scientists and Technicians Troop Construction Projects of Henan Province (No. C20150029) and the Colleges and Universities Key Scientific Research Project of Henan Province (No. 16A430023).

Compliance with ethical standard

Conflict of interest

The authors declare that they have no conflict ofs interest.

Supplementary material

11224_2017_1011_MOESM1_ESM.doc (140 kb)
ESM 1 Table S1-S3 and Figure S1 (DOC 140 kb)


  1. 1.
    Huang XM, Lu SJ, Liang XQ, Su Y, Sai LW, Zhang ZG, Zhao JJ, Xu HG, Zheng WJ (2015) J Phys Chem C 119:10987–10994CrossRefGoogle Scholar
  2. 2.
    Kong XY, Xu HG, Zheng WJ (2012) J Chem Phys 137:064307/1–064307/6CrossRefGoogle Scholar
  3. 3.
    Ngan VT, Janssens E, Claes P, Lyon JT, Fielicke A, Nguyen MT, Lievens P (2012) Chem Eur J 18:15788–15793CrossRefGoogle Scholar
  4. 4.
    Xu HG, Zhang ZG, Feng Y, Zheng WJ (2010) Chem Phys Lett 498:22–26CrossRefGoogle Scholar
  5. 5.
    Borshch N, Kurganskii S (2014) J Appl Phys 116:124302/1–124302/7CrossRefGoogle Scholar
  6. 6.
    Lin L, Yang JC (2015) J Mol Model 21:155/1–155/13CrossRefGoogle Scholar
  7. 7.
    Xia XX, Hermann A, Kuang XY, Jin YY, Lu C, Xing XD (2016) J Phys Chem C 100:677–684CrossRefGoogle Scholar
  8. 8.
    Dorel EM, Lyon JT (2016) J Clust Sci 27:365–373Google Scholar
  9. 9.
    Kumar V, Kawazoe Y (2001) Phys Rev Lett 87:045503/1–045503/8Google Scholar
  10. 10.
    Sun Q, Wang Q, Briere TM, Kumar V, Kawazoe Y (2002) Phys Rev B 65:235417/1–235417/6Google Scholar
  11. 11.
    Wang J, Han JG (2005) J Chem Phys 123:064306/1–064306/16Google Scholar
  12. 12.
    Wu ZJ, Su ZM (2006) J Chem Phys 124:184306/1–184306/15Google Scholar
  13. 13.
    Koyasu K, Atobe J, Furuse S, Nakajima A (2008) J Chem Phys 129:214301/1–214301/9CrossRefGoogle Scholar
  14. 14.
    Gunaratne KDD, Hazra A, Castleman Jr AW (2011) J Chem Phys 134:204303/1–204303/10CrossRefGoogle Scholar
  15. 15.
    Wang J, Liu JH (2008) J Phys Chem A 112:4562–4567CrossRefGoogle Scholar
  16. 16.
    Wu JH, Liu CX, Wang P, Zhang S, Yang G, Lu C (2015) Z Naturforsch 70a:805–814Google Scholar
  17. 17.
    Wang YC, Miao MS, Lv J, Zhu L, Yin KT, Liu HY, Ma YM (2012) J Chem Phys 137:224108/1–224108/7Google Scholar
  18. 18.
    Luo XY, Yang JH, Liu HY, Wu XJ, Wang YC, Ma YM, Wei SH, Gong XG, Xiang HJ (2011) J Am Chem Soc 133:16285–16290CrossRefGoogle Scholar
  19. 19.
    Wang YC, Lv J, Zhu L, Ma YM (2010) Phys Rev B 82:094116/1–094116/8Google Scholar
  20. 20.
    Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JJA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski J, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, PMW G, Johnson BG, Chen W, Wong MW, Gonzalez C, Pople JA (2009) GAUSSIAN 09, Revision C01. Gaussian Inc, WallingfordGoogle Scholar
  21. 21.
    Wu ZJ (2006) J Chem Phys 12:184306/1–184306/10Google Scholar
  22. 22.
    Marijnissen A, Meulen JJT (1996) Chem Phys Lett 263:803–810CrossRefGoogle Scholar
  23. 23.
    Huber KP, Herzberg G (1979) Van Nostrand Reinhold, New York, pp 125–128Google Scholar
  24. 24.
    Zhu XL, Zeng XC, Lei YA, Pan B (2004) J Chem Phys 120:8985/1–8985/6Google Scholar
  25. 25.
    Gunaratne KDD, Berkdemir C, Harmon CL, Castleman Jr AW (2013) Phys Chem Chem Phys 15:6068–6079CrossRefGoogle Scholar
  26. 26.
    Vogel M, Kasigkeit C, Hirsch K, Langenberg A, Rittmann J, Zamudio-Bayer V, Mitrić R, Möller T, Issendorff BV, Lau JT (2012) Phys Rev B 85:195454/1–195454/8CrossRefGoogle Scholar
  27. 27.
    Jin YY, George M, Kuang XY, Ding LP, Lu C, Wang JJ, Lv J, Zhang CZ, Ju M (2015) Phys Chem Chem Phys 17:13590–13597CrossRefGoogle Scholar
  28. 28.
    Jin YY, Tian YH, Kuang XY, Zhang CZ, Lu C, Wang JJ, Lv J, Ding LP, Ju M (2015) J Phys Chem A 119:6738–6745CrossRefGoogle Scholar
  29. 29.
    Ding LP, Zhang FH, Zhu YS, Lu C, Kuang XY, Lv J, Shao P (2016) Sci Rep 6:19656/1–19656/6Google Scholar
  30. 30.
    Lu T, Chen FW (2012) J Mol Graph Model 38:314–323CrossRefGoogle Scholar
  31. 31.
    Lu T, Chen FW (2012) J Comput Chem 33:580–592CrossRefGoogle Scholar
  32. 32.
    Becke AD, Edgecombe KE (1990) J Chem Phys 92:5397/1–5397/9Google Scholar
  33. 33.
    Zhang S, Zhang Y, Yang XQ, Lu C, Li GQ, Lu ZW (2015) J Mater Sci 50:6180–6196CrossRefGoogle Scholar
  34. 34.
    Zhang S, Wu JH, Cui JW, Lu C, Zhou PP, Lu ZW, Li GQ (2014) J Mol Model 20:2242/1–2242/10Google Scholar

Copyright information

© Springer Science+Business Media, LLC 2017

Authors and Affiliations

  1. 1.Mechanical and Electronic Engineering InstituteNanyang Normal UniversityNanyangChina
  2. 2.Office of Facilities and Laboratory ManagementNanyang Normal UniversityNanyangChina
  3. 3.Department of PhysicsNanyang Normal UniversityNanyangChina

Personalised recommendations