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ICOP & ICPET 2017, 23 - : 849-852 Back to browse issues page
A computational investigation of adding titanium to the nanodiamond carbon nanostructures
Ehsan Talebian * 1, Rasoul Malekfar Dr.
Abstract:   (876 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.

Keywords: nanostructures, computational approach, vibrational modes, density functional theory
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Type of Study: Research | Subject: Special
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Talebian E, Malekfar R. A computational investigation of adding titanium to the nanodiamond carbon nanostructures. ICOP & ICPET. 2017; 23 :849-852
URL: http://opsi.ir/article-1-1322-en.html


Volume 23 - Back to browse issues page
انجمن اپتیک و فوتونیک ایران Optics and Photonics Society of Iran
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