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 2013
• Online Access: http://journalarticle.ukm.my/6159/1/13_Ahmad_Nazrul.pdf; http://journalarticle.ukm.my/6159/; http://www.ukm.my/jsm/

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...