Ab initio calculation of vibrational frequencies of ZnSe and the Raman spectra

Abstract

Articles you may be interested inMicrowave, infrared and Raman spectra, r0 structural parameters, ab initio calculations and vibrational assignment of 1-fluoro-1-silacyclopentanea) J. Chem. Phys. 136, 044306 (2012); 10.1063/1.3673889 Prediction of vibrational frequencies of possible intermediates and side products of the methanol synthesis on ZnO( 000 1 ¯ ) by ab initio calculations Abstract. The single layer of ZnSe has been studied to understand the structure using density functional theory. The vibrational frequencies of several cluster of ZnSe have been calculated when the Kohn-Sham equation solved at the ground state energy. We have done the calculation for 34 models of ZnSe clusters but only the stable molecules will be discussed. The bond length, Fermi energy and binding energy of ZnSe clusters have been calculated. The experimental result of single layer of ZnSe shown by Nesheva et. al. using different thickness of layers until 1µm [1]. The Raman spectra of ZnSe shown several peak for different thickness. In this paper, we will show the comparison of our calculated result with the experimental Raman spectra to show the existent of cluster.

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“…The bond length of Zn–Se is calculated using the formula for the face-centered cubic structure written in eq 7 : 37 where “2 r ” is the interatomic separation which is also known as the bond length of Zn–Se.…”

“…The bond length of Zn−Se is calculated using the formula for the face-centered cubic structure written in eq 7: 37 = r a 2 3 4…”