Structures and Electronic Properties of a Si₅₅ Cluster on DFTB Calculations

Abstract:

The lowest-energy geometrical structures of a cluster containing 55 atoms were searched by using the Density Functional Tight Binding (DFTB) combined with unbiased global optimization genetic algorithms (GAs) method. Two lowest-energy structures were obtained for the Si₅₅ cluster with the appearance of “Y shape” and “like-spherical shape” configurations. The configuration dependence average energy, highest occupied and lowest unoccupied molecular (HOMO-LUMO) gap, electron transfer and molecular dipole moment were also discussed in details for this cluster.

• Periodical: Materials Science Forum (Volume 815)
• Pages: 49-53
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.815.49
• Online since: March 2015
• Authors: Li Jun Wu, Lin Zhang*, Yang Qi
• Keywords: DFTB, Dipole Moment, Electronic Properties, Silicon Cluster

References

[1] M. F. Jarrold, V. A. Constant, Silicon cluster ions: Evidence for a structural transition, Phys. Rev. Lett. 67(1991) 2994.

DOI: 10.1103/physrevlett.67.2994

[2] R. R. Hudgins, M. Imai, M. F. Jarrold,  P. Dugourd, High-resolution ion mobility measurements for silicon cluster anions and cations, J. Chem. Phys. 111(1999) 7865-7870.

DOI: 10.1063/1.480164

[3] X. L. Zhu, X. C. Zeng, Structures and stabilities of small silicon clusters: Ab initio molecular-orbital calculations of Si7–Si11 J. Chem. Phys. 118(2003) 3558-3570.

DOI: 10.1063/1.1535906

[4] T. T. Tsong, Formation of multiatomic cluster ions of silicon in pulsed‐laser stimulated field desorption , Appl. Phys. Lett. 45(1984) 1149-1158.

DOI: 10.1063/1.95018

[5] T. T. Tsong, Pulsed-laser-stimulated field ion emission from metal and semiconductor surfaces: A time-of-flight study of the formation of atomic, molecular, and cluster ions, Phys. Rev. B 30(1984) 4946.

DOI: 10.1103/physrevb.30.4946

[6] S. Yoo, X. C. Zeng, Global geometry optimization of silicon clusters described by three empirical potentials, J. Chem. Phys. 119(2003) 1442-1450.

DOI: 10.1063/1.1581849

[7] S. Yoo, X. C. Zeng, Structures and stability of medium-sized silicon clusters. III. Reexamination of motif transition in growth pattern from Si15 to Si20, J. Chem. Phys. 123(2005) 164303.

DOI: 10.1063/1.2043127

[8] S. Yoo, X. C. Zeng, Structures and relative stability of medium-sized silicon clusters. IV. Motif-based low-lying clusters Si21–Si30, J. Chem. Phys. 124(2006) 054304.

DOI: 10.1063/1.2165181

[9] S. Yoo, J. J. Zhao, J. L. Wang, X. C. Zeng, Endohedral Silicon Fullerenes SiN (27 ≤ N ≤ 39), J. Am. Chem. Soc. 126(2004) 13845-13849.

DOI: 10.1021/ja046861f

[10] L. Z. Zhao, W. S. Su, W. C. Lu, C. Z. Wang, K. M. Ho, Competitive diamond-like and endohedral fullerene structures of Si70, J. Comput. Chem. 32(2011) 1271-1278.

DOI: 10.1002/jcc.21708

[11] T. Frauenheim, F. Weich, Th. Kohler, S. Uhlmann, D. Porezag, G. Seifert, Density-functional-based construction of transferable nonorthogonal tight-binding potentials for Si and SiH, Phys. Rev. B 52(1995) 11492.

DOI: 10.1103/physrevb.52.11492

[12] A. Sieck, D. Porezag, Th. Frauenheim, M. R. Pederson, K. Jackson, Structure and vibrational spectra of low-energy silicon clusters, Phys. Rev. A 56(1997), 4890.

DOI: 10.1103/physreva.56.4890

[13] L. Ingber, Simulated Annealing: Practice versus Theory, Math. Comput. Modelling 18(1993) 29-57.

[14] H. ur Rehman, M. Springborg, Y. Dong, Structural, energetic, and electronic properties of Sin, Gen, and SinGen clusters,  Eur. Phys. J. D 52(2009) 39-42.

DOI: 10.1140/epjd/e2008-00249-1

[15] A. Md. Asaduzzaman, M. Springborg, Structural and electronic properties of Si/Ge nanoparticles, Phys. Rev. B 74(2006) 165406.

[16] M. Springborg, Electronic properties of Ge-Si nanoparticles , Eur. Phys. J. D 43(2007) 213-216.

[17] M. A. Belkhir, S. Mahtout, I. Belabbas, M. Samah, Structure and electronic property of medium-sized silicon clusters , Physica E 31(2006) 86-92.

DOI: 10.1016/j.physe.2005.10.004