Paper Title:
A Calculation Study on the Synthesis Routes of Oh-Al13 Cluster
  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.

  Info
Periodical
Advanced Materials Research (Volumes 271-273)
Edited by
Junqiao Xiong
Pages
586-591
DOI
10.4028/www.scientific.net/AMR.271-273.586
Citation
G. F. Li, S. Q. Lu, J. W. Liu, P. Peng, "A Calculation Study on the Synthesis Routes of Oh-Al13 Cluster", Advanced Materials Research, Vols. 271-273, pp. 586-591, 2011
Online since
July 2011
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$32.00
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