A DFT Study of Geometric Structure and Stability of Iron-Silicon Clusters

Shuai Qin Yu; Hong Nan Ye

doi:10.4028/www.scientific.net/AMR.1048.369

Paper Titles

Research on Particularity of Stage Art Design in the Fashion Show
p.345

Study of Three-Dimensional Self-Forming on Elastic Woven Fabric
p.349

A Brief Analysis of the Application of Green Textiles in Children’s Space Environment Design
p.354

Influence of GA-BP Artificial Neural Network Based on PCA Dimension Reduction in Yarn Tenacity Prediction
p.358

A DFT Study of Geometric Structure and Stability of Iron-Silicon Clusters
p.369

Application of Biopolymer-Based Adsorbents in Removal of Heavy Metals
p.373

Effects of Preparation and Thermal Stability on Hydrogenated Amorphous Carbon Films by Microwave Plasma Chemical Vapor Deposition
p.378

Experimental Analysis of the Long Carbon Nanotubes Formation from Controllable Flame
p.383

Fabrication of Porous Nanofibrous Mats by Dual-Nozzle Electrospinning
p.387

HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 1048A DFT Study of Geometric Structure and Stability...

A DFT Study of Geometric Structure and Stability of Iron-Silicon Clusters

Abstract:

Geometric structures of Fe_6-_xSi_x(x=1-5) clusters have been systematically studied at the BPW91 level by density-functional theory (DFT). Calculated results show that the Fe atoms of the lowest-energy structures of Fe_6-_xSi_x clusters tend to go together, and Si atoms tend to occupy surface site bonding with iron atoms as many as possible. Further, we analyze the stability of the lowest-energy structures of Fe_6-_xSi_x clusters, and the corresponding results of the HOMO, LUMO as well as the HOMO-LUMO energy gap show that the Fe₅Si and Fe₄Si₂ clusters have special stability.

You might also be interested in these eBooks

Advances in Textile Engineering and Materials IV

View Preview

Info:

Periodical:

Advanced Materials Research (Volume 1048)

Pages:

369-372

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1048.369

Citation:

Cite this paper

Online since:

October 2014

Authors:

Shuai Qin Yu*, Hong Nan Ye

Keywords:

BPW91 Method, DFT, Fe-Si Clusters, Geometric Structure, Stability

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

Citation:

* - Corresponding Author

References

[1] W.A. de Heer, Rev. Mod. Phys. 65 (1993) 611-676.

Google Scholar

[2] K. Lee, J. Callaway, S. Dhar, Phys. Rev. B 30 (1985) 1724-1730.

Google Scholar

[3] J.P. Bucher, D.C. Douglass, L.A. Bloomfield, Phys. Rev. Lett. 66 (1991) 3052-3055.

Google Scholar

[4] F.A. Reuse, S. Khanna, Eur. Phys. J. D 6 (1999) 77-81.

Google Scholar

[5] M. Respaud, Phys. Rev. B 57 (1998) 2925-2935.

Google Scholar

[6] C. Guet, P. Hobza, F. Spiegelman, F. David, EDP Sciences Les Ulis, Springer, Berlin, 2001, 335ff.

Google Scholar

[7] A.J. Cox, J.G. Louderback, S.E. Apsel, L.A. Bloomfield, Phys. Rev. B 49 (1994) 12295-12298.

DOI: 10.1103/physrevb.49.12295

Google Scholar

[8] B.V. Reddy, S.N. Khanna, B.I. Dunlap, Phys. Rev. Lett. 70 (1993) 3323-3326.

Google Scholar

[9] O.C. Thomas, W.J. Zheng, K.H. Bowen: J. Chem. Phys. Vol. 114 (2001), p, 5514.

Google Scholar

[10] A. Pramann, K. Koyasu, A. Nakajima: J. Phys. Chem. A. Vol. 106 (2002), p, 2483.

Google Scholar

[11] J.L. Wang, G.H. Wang, X.S. Chen, W. Lu and J. J. Zhao: Phys. Rev. B. Vol. 66 (2002), p, 014419.

Google Scholar

[12] Z.S. Yuan, L.F. Zhu, X. Tong, W.B. Li, X.J. Liu, K.Z. Xu: J. Mol. Struct : THEOCHEM. Vol. 589-590 (2002), p, 229.

Google Scholar

[13] J. Xiang, S.H. Wei, X.H. Yan, J.Q. You, Y.L. Mao: J. Chem. Phys. Vol. 120 (2004), p, 4251.

Google Scholar

[14] B.V. Reddy, S.N. Khanna, S.C. Deevi: Chem. Phy. Lett. Vol. 333 (2001), p, 465.

Google Scholar

[15] Y.S. Yin, S.Q. Yu, W.W. Zhang, Y. Hongnan: J. mole. Struc: Theochem. Vol. 902 (2009), p, 1.

Google Scholar