DFT Calculation of Vibrations in the Clusters of Zinc and Oxygen Atoms

• Main Authors: Ahmad Nazrul, Rosli, Hasan, Abu Kassim, Keshav N., Shrivastava
• Format: Article
• Language: English
• Published: Universiti Kebangsaan Malaysia 2015
• Subjects: Cluster; Density Functional Theory; Raman Spectrum; Vibrational Frequency; Zno
• Institution: Universiti Sains Islam Malaysia

The nanometer size clusters are often present in ZnO. We have calculated the vibrational frequencies of zinc oxide by using the density-functional theory. We synthesized clusters of ZnO starting with ZnOn and continue with Zn2On, Zn3On and Zn4On with n = 1, 2, 3 and 4. By minimizing the energy of th...