Skip to main content
SpringerLink
Log in

Study on structures and electron affinities of small potassium–silicon clusters Si n K (n = 2–8) and their anions with Gaussian-3 theory

  • Regular Article
  • Published:
Theoretical Chemistry Accounts Aims and scope Submit manuscript

Abstract

The neutral Si n K (n = 2–8) clusters and their anions have been systematically studied by means of the higher level of Gaussian-3 schemes. Equilibrium geometries and electron affinities have been calculated and are discussed for each considered size. For neutral Si n K clusters, the ground state structure is found to be “attaching structure”, in which the K atom is bound to Si n clusters. The most stable isomer for their anions, however, is found to be “substitutional structures”, which is derived from Si(n+1) by replacing the Si atom with a K. The dissociation energies of K atom from the lowest energy structures of Si n K have also been estimated to examine relative stabilities.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3

Similar content being viewed by others

Notes

  1. The ground state structure are isosceles triangle for Si3, rhombus for Si4, trigonal bipyramid for Si5, tetragonal bipyramid for Si6, pentagonal bipyramid for Si7, distorted bicapped octahedron for Si8 and bicapped pentagonal bipyramid for Si9. Also see Refs. [7, 30–32].

References

  1. Beck SM (1989) J Chem Phys 90:6306

    Article  CAS  Google Scholar 

  2. Ohara M, Koyasu K, Nakajima A, Kaya K (2003) Chem Phys Lett 371:490

    Article  CAS  Google Scholar 

  3. Binning RC Jr, Bacelo DE (2005) J Phys Chem A 109:754

    Article  CAS  Google Scholar 

  4. Koyasu K, Akutsu M, Mitsui M, Nakajima A (2005) J Am Chem Soc 127:4998

    Article  CAS  Google Scholar 

  5. Jaeger JB, Jaeger TD, Duncan MA (2006) J Phys Chem A 110:9310

    Article  CAS  Google Scholar 

  6. Yang JC, Lin LH, Zhang YS, Jalbout AF (2008) Theor Chem Account 121:83

    Article  CAS  Google Scholar 

  7. Hao DS, Liu JR, Yang JC (2008) J Phys Chem A 112:10113

    Article  CAS  Google Scholar 

  8. Rabilloud F, Sporea CJ (2007) Comput Meth Sci Eng 7:273

    CAS  Google Scholar 

  9. Kaya K, Sugioka T, Taguwa T, Hoshino K, Nakajima A (1993) Z Phys D 26:S201

    Article  Google Scholar 

  10. Kishi R, Iwata S, Nakajima A, Kaya K (1997) J Chem Phys 107:3056

    Article  CAS  Google Scholar 

  11. Kishi R, Kawamata H, Negishi Y, Iwata S, Nakajima A, Kaya K (1997) J Chem Phys 107:10029

    Article  CAS  Google Scholar 

  12. Zubarev DY, Boldyrev AI, Li X, Cui LF, Wang LS (2005) J Phys Chem A 109:11385

    Article  CAS  Google Scholar 

  13. Zubarev DY, Alexandrova AN, Boldyrev AI, Cui LF, Li X, Wang LS (2006) J Chem Phys 124:124305

    Article  Google Scholar 

  14. Sporea C, Rabilloud F, Cosson X, Allouche AR, Aubert-Frécon M (2006) J Phys Chem A 110:6032

    Article  CAS  Google Scholar 

  15. Sporea C, Rabilloud F, Allouche AR, Frécon M (2006) J Phys Chem A110:1046

    Google Scholar 

  16. Sporea C, Rabilloud F, Aubert-Frécon M (2007) J Mol Struct Theochem 802:85

    Article  CAS  Google Scholar 

  17. Sporea C, Rabilloud F (2007) J Chem Phys 127:164306

    Article  CAS  Google Scholar 

  18. Wei S, Barnett RN, Landman U (1997) Phys Rev B 55:7953

    Google Scholar 

  19. Zhao GF, Sun JM, Liu X, Guo LJ, Luo YH (2008) J Mol Struct Theochem 851:348

    Article  CAS  Google Scholar 

  20. Wang H, Lu WC, Li ZS, Sun CC (2005) J Mol Struct Theochem 730:263

    Article  CAS  Google Scholar 

  21. Li SD, Ren GM, Jin ZH (2003) J Chem Phys 119:10063

    Article  CAS  Google Scholar 

  22. Lin LH, Yang JC, Ning HM, Hao DS, Fan HW (2008) J Mol Struct Theochem 851:197

    Article  CAS  Google Scholar 

  23. Curtiss LA, Raghavachari K, Redfern PC, Rassolov V, Pople JA (1998) J Chem Phys 109:7764

    Article  CAS  Google Scholar 

  24. Curtiss LA, Redfern PC, Rassolov V, Kedziora G, Pople JA (2001) J Chem Phys 114:9287

    Article  CAS  Google Scholar 

  25. Gaussian 03, Revision C.02, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, 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 JW, 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, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian Inc., Wallingford

  26. Pak C, Rienstra-Kiracofe JC, Schaefer HF (2000) J Phys Chem A 104:11232

    Article  CAS  Google Scholar 

  27. Xu C, Taylor TR, Burton GR, Neumark DM (1998) J Chem Phys 108:7645

    Article  CAS  Google Scholar 

  28. Xu WG, Yang JC, Xiao WS (2004) J Phys Chem A 108:11345

    Article  CAS  Google Scholar 

  29. Yang JC, Bai X, Li CP, Xu WG (2005) J Phys Chem A 109:5717

    Article  CAS  Google Scholar 

  30. Raghavachari K (1986) J Chem Phys 84:5672

    Article  CAS  Google Scholar 

  31. Raghavachari K, Rohlfing CM (1988) J Chem Phys 89:2219

    Article  CAS  Google Scholar 

  32. Yang JC, Xu WG, Xiao WS (2005) J Mol Struct Theochem 719:89

    Article  CAS  Google Scholar 

Download references

Acknowledgments

This work has been financially supported by a research grant (Grant No. NJ05052) administered by the Science and Research Foundation of Higher Education of Inner Mongolia and by the NCET Grant (Grant No. NCET-06-0267) from the Ministry of Education of the People’s Republic of China.

Author information

Authors and Affiliations

  1. School of Chemical Engineering, Inner Mongolia University of Technology, 010051, Hohhot, People’s Republic of China

    Dong-Sheng Hao, Jin-Rong Liu & Wen-Guang Wu

  2. School of Energy and Power Engineering, Inner Mongolia University of Technology, 010051, Hohhot, People’s Republic of China

    Ju-Cai Yang

Authors
  1. Dong-Sheng Hao
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Jin-Rong Liu
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Wen-Guang Wu
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Ju-Cai Yang
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Ju-Cai Yang.

Electronic supplementary material

Below is the link to the electronic supplementary material.

Supplemantary material (DOC 3704 kb)

Rights and permissions

Reprints and permissions

About this article

Cite this article

Hao, DS., Liu, JR., Wu, WG. et al. Study on structures and electron affinities of small potassium–silicon clusters Si n K (n = 2–8) and their anions with Gaussian-3 theory. Theor Chem Acc 124, 431–437 (2009). https://doi.org/10.1007/s00214-009-0635-8

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s00214-009-0635-8

Keywords

Search

Navigation