RT - Journal Article T1 - A computational investigation of adding titanium to the nanodiamond carbon nanostructures JF - opsi YR - 2017 JO - opsi VO - 23 IS - 0 UR - http://opsi.ir/article-1-1322-en.html SP - 849 EP - 852 K1 - nanostructures K1 - computational approach K1 - vibrational modes K1 - density functional theory AB - 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. LA eng UL http://opsi.ir/article-1-1322-en.html M3 ER -