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Ab initio computational study of Ga in an Al grain boundary

โœ Scribed by Thomson, D.I.; Heine, V.; Finnis, M.W.; Marazi, N.

Book ID
127227996
Publisher
Taylor and Francis Group
Year
1997
Tongue
English
Weight
216 KB
Volume
76
Category
Article
ISSN
0950-0839

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โœ Shuping Yuan; Jianguo Wang; Yongwang Li; Shaoyi Peng ๐Ÿ“‚ Article ๐Ÿ“… 2001 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 184 KB

The siting of B, Al, Ga or Zn and bridging OH groups in the framework of mordenite was studied by ab initio Hartree-Fock MO methods. The basis set effect on the calculation results was investigated in details. It was shown that heteroatoms including B, Al, Ga and Zn prefer the same T sites, T 3 and