Nature of bonding in Si2M clusters doped with monovalent metals (M = Li, Na, K, Cu, and Cr)
PDF (Vietnamese)

How to Cite

Thúy Kiều NT, Duyên PTT, Hiền VTT, Nhung PTH, Ngân VT, Dương T, Thạch PN. Nature of bonding in Si2M clusters doped with monovalent metals (M = Li, Na, K, Cu, and Cr). HueUni-JNS [Internet]. 2020Jun.30 [cited 2020Dec.5];129(1C):77-83. Available from:


The density functional theory at the B3P86/6-311+G(d) level was used to study the geometric structures, stability, and chemical bonding of doped silicon clusters Si2M (M = Li, Na, K, Cu, and Cr). The results reveal that the most stable isomers of Si2M have isosceles triangle structure with the C2v symmetry, existing in two quasi-degenerate electronic states of A1 and B1 at the same spin multiplicity (doublet or quintet). The Si–M bonds are mainly formed via the electron transfer from the AO-s of M atoms to the Si2 moiety in the case of M being Li, Na, and K, while via the overlap between AO-s and AO-3d of Cu, Cr atoms and the MO-s of the Si2 moiety. The Si2Cr cluster is the most stable in the considered clusters.
PDF (Vietnamese)


  1. Foster PJ, Leckenby RE, Robbins EJ. The ionization potentials of clustered alkali metal atoms. J Phys B. 1969;2(4):478-483.
  2. King RB, Silaghi-Dumittrescu I, Lupan A. Density functional theory sty of eight-atom germanium clusters: effect of electron count on cluster geometry. Dalton Trans. 2005;10(5): 1858-1864.
  3. Kawamura H, Kumar V, Kawazoe Y. Growth, magic behavior, and electronic and vibrational properties of Cr-doper Si cluster. Phys Rev B. 2004;70(24):245433-245443.
  4. Tâm NM, Tài TB, Ngân VT, Tho NM. Structure, thermochemical properties and growth sequence of aluminum doped silicon clusters SinAlm (n = 1-11, m = 1-2) and their anions. J Phys Chem A. 2013;117(31):6867-6882.
  5. Lan LNN, Tú PĐC, Trung NT, Ngân VT. A comparative study on structure, stability and electronic properties of doped Silicon clusters SinX (X = Sc, Ti; n = 1,10) using quantum chemical method. Tạp chí khoa học và công nghệ. 2015;53(1A):180-191.
  6. Ma L, Zhao J, Wang J, Wang B, Lu Q, Wang G. Growth behavior and magnetic properties of SinFe (n = 2–14) clusters. Physical Review B. 2006;73 (12):125439.
  7. Li Y, Tâm NM, Claes P, Woodham AP, Lyon JT, Ngân VT, et al. Structure assignment, electronic properties, and magnetism quenching of endohedrally doped neutral silicon cluste, SinCo (n = 10-12). J Phys Chem A. 2014;118(37):8198-8203.
  8. Li J, Yao C, Mu Y, Han J. Structure and magnetic properties of SinNi (n = 1-17) clusters. J Mol Struct. 2009;916(1-3):139-146.
  9. Tâm NM, Ngân VT, Haeck J, Bhattacharyya S, Thuy HL, Janssens E, et al. Singly and doubly Lithium doped Silicon clusters: Geometrical and electronic structure and ionization energies. J Chem Phys. 2012;136(2):024301-024311.
  10. Tâm NM, Tho NM. Heats of formating and thermochemical parameters of small silicon cluster and their ions Sin+/0/- with n = 2-13. J Chem Phys. 2013;584(3):147-154.
  11. Li X, Su K. Structure, stability and electronic property of the gold-doped germanium cluster: AuGen (n = 2-13). Theory Chem Acc. 2009;124(5-6):345-354.
  12. Ziegler T, Li J. Bond energies for cationic bare metal hydrides of the first transition series: A challenge to density functional theory. Can J Chem. 1994;72(3):783-789.
  13. Hang TD, Hung HM, Tho NM. Comparative study of methanol activation by different small mixed silicon clusters Si2M with M = H, Li, Na, Cu and Ag. ACS Omega. 2017;2(8):4563-4574.
  14. Verma RD and Warsop PA. The absorption spectrum of the Si2M molecule. Can J Phys. 1963;41(1):152-160.
  15. Minh ND, Cuong CH, Trung NT, Ngan VT. Insight into chemical bonding of the transition metal-doped cluster Ge2M (M = Sc-Zn) series using NBO and NRT theory. Theor Chem Acc. 2018;137(10):131-142.
Creative Commons License

This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.

Copyright (c) 2020 Array