DFT calculation of vibrations in the clusters of zinc and oxygen atoms

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DFT calculation of vibrations in the clusters of zinc and oxygen atoms

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...

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Bibliographic Details
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/ http://journalarticle.ukm.my/6159/1/13_Ahmad_Nazrul.pdf

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