First principle study of AlX (X=3d, 4d, 5d elements and Lu) dimer

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 exc...

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Published inThe Journal of chemical physics Vol. 128; no. 7; p. 074305
Main Authors Ouyang, Yifang, Wang, Jianchuan, Hou, Yuhua, Zhong, Xiaping, Du, Yong, Feng, Yuanping
Format Journal Article
LanguageEnglish
Published United States 21.02.2008
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2831506