Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.2831506
Title: First principle study of AlX (X=3d,4d,5d elements and Lu) dimer
Authors: Ouyang, Y.
Wang, J.
Hou, Y.
Zhong, X.
Du, Y.
Feng, Y. 
Issue Date: 2008
Citation: Ouyang, Y., Wang, J., Hou, Y., Zhong, X., Du, Y., Feng, Y. (2008). First principle study of AlX (X=3d,4d,5d elements and Lu) dimer. Journal of Chemical Physics 128 (7) : -. ScholarBank@NUS Repository. https://doi.org/10.1063/1.2831506
Abstract: The ground state equilibrium bond length, harmonic vibrational frequency, and dissociation energy of AlX (X=3d,4d,5d elements and Lu) dimers are investigated by density functional method B3LYP. The present results are in good agreement with the available experimental and other theoretical values except the dissociation energy of AlCr. The present calculations show that the late transition metal can combine strongly with aluminum compared with the former transition metal. The present calculation also indicates that it is more reasonable to replace La with Lu in the Periodic Table and that the bonding strengths of zinc, cadmium, and mercury with aluminum are very weak. © 2008 American Institute of Physics.
Source Title: Journal of Chemical Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/96640
ISSN: 00219606
DOI: 10.1063/1.2831506
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