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Talebian E, Malekfar R. A computational investigation of adding titanium to the nanodiamond carbon nanostructures. ICOP & ICPET _ INPC _ ICOFS 2017; 23 :849-852
URL: http://opsi.ir/article-1-1322-en.html
URL: http://opsi.ir/article-1-1322-en.html
Abstract: (2430 Views)
Abstract- In the present article adding titanium dioxide to the structure of nanodiamond has been evaluated for obtaining vibrational modes by using density functional theory computational approach. The calculated vibrational modes at 1336, 1152 cm-1 are assigned to the diamond and nanodiamond structures andd the modes at 422, 612 and 732 cm-1 are attributed to the titanium dioxide structure. Slight displacement exist in the wavenumbers of the obtained vibrationall modes which do not change the validity of the main results and can be related to the number of atoms in the calculation, basis set and also the applied computational method.
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