For Libraries For Publication Open Access Downloads About Us Contact Us
Paper Titles
Research on Domestication Process of Lactic Acid Bacteria for Jujube Beverage by Response Surface Methodology
p.569
Evaluation of Jujube Beverage Prescriptions with Fuzzy Mathematics
p.573
Dynamical Analysis of Prey Refuge in a Predator-Prey System with Rosenzweig Functional Response
p.577
Application Research of Chaos Synchronization in Detecting Weak Signal
p.581
A Calculation Study on the Synthesis Routes of Oh-Al13 Cluster
p.586
Continuous-Time Optimal Portfolio Selection Strategy with Redemption Based on Stochastic Control
p.592
Noisy Speech Recognition Based on RBF Neural Network
p.597
INS-Assisted GNSS Signal Tracking Modeling and Assessment
p.603
Mended EKF-Based GPS/INS Tight Coupling Simulator
p.609

A Calculation Study on the Synthesis Routes of Oh-Al13 Cluster

Article Preview

Abstract:

Based on the method of LST/QST improved in the molecular orbital DMol3 program, with the aid of the minimum energy path (MEP) in the climbing image nudged elastic band (CI-NEB) method, the Oh-Al13 cluster is investigated under different synthesis process, i.e. Al6+Al7→Al13. The results show that: there are two stages in the synthesis reaction: the distortion stage and the configuration revolution stage. In the first stage, the metastable structures are forced to change into stable structures. In the configuration evolution stage, two different cases exist. For the synthesis of crystal clusters it is an automatic exothermic reaction if all reactants being of typical crystal symmetrical elements, i.e., Al6+Al7M®Oh-Al13. While an energy barrier must be overcome if one of reactants having fivefold or tenfold symmetrical axes, i.e.,Al6+Al7、Al6M+Al7 and Al6M+Al7M . So the five-symmetry structures are only appearing in rapidly solidified processes except crystallization processes.

You might also be interested in these eBooks
Advanced Materials and Information Technology Processing View Preview

Info:

Periodical:

Advanced Materials Research (Volumes 271-273)

Pages:

586-591

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.271-273.586

Citation:

Cite this paper

Online since:

July 2011

Authors:

Gui Fa Li, Shi Qiang Lu, Jun Wei Liu, Ping Peng

Keywords:

Al13 Cluster, Density Function Theory (DFT), Five-Symmetry Structure, Synthesis

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

© 2011 Trans Tech Publications Ltd. All Rights Reserved

Share:

Citation:

References

[1] V.G. Prokoshkina and L.M. Kaputkina. Mater. Sci. Eng A, Vol. 438-440(2006), p.222.

Google Scholar

[2] J.Z. Wang, J.G. Qi and H.L. Du. J. Iron Steel Res. Int., Vol. 14(2007), p.75.

Google Scholar

[3] J.G. Qi, J.Z. Wang and H.L. Du. J. Iron Steel Res. Int., Vol. 14(2007), p.76.

Google Scholar

[4] R.S. Liu, J.Y. Li and K.J. Dong. Mater. Sci. Eng. B, Vol. 94(2002), p.141.

Google Scholar

[5] P. Peng, G.F. Li, C.X. Zheng, S.C. Han and Liu R S. Sci. China E, Vol. 49(2006), p.385.

Google Scholar

[6] P. Peng, G.F. Li, Z.A. Tian, K.J. Dong and R.S. Liu. Comput. Mater. Sci., Vol. 44(2009), p.881.

Google Scholar

[7] B.K. Rao and P. Jena. J. Chem. Phys., Vol. 111(1999), p.1890.

Google Scholar

[8] G. Henkelman, B.P. Uberuage and H. A Jonsson. J. Chem. Phys., Vol. 113(2000), p.9901.

Google Scholar

[9] H.W. Sheng, H.Z. Liu, Y.Q. Cheng, J. Wen, P.L. Lee, W.K. Luo, S.D. Shastri and E. Ma. Nature, Vol. 6(2007), p.192.

Google Scholar

© 2025 Trans Tech Publications Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies. For open access content, terms of the Creative Commons licensing CC-BY are applied.
Scientific.Net is a registered trademark of Trans Tech Publications Ltd.