TY - JOUR T1 - A computational investigation of adding titanium to the nanodiamond carbon nanostructures TT - یک رهیافت محاسباتی در مطالعه افزودن تیتانیوم به ساختارهای نانوکربنی الماس JF - opsi JO - opsi VL - 23 IS - 0 UR - http://opsi.ir/article-1-1322-en.html Y1 - 2017 SP - 849 EP - 852 KW - nanostructures KW - computational approach KW - vibrational modes KW - density functional theory N2 - 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. M3 ER -