Vibrational Frequencies in AsxSe1-x Glass

The density functional theory is used to make models of clusters of atoms of arsenic and selenium. We are able to determine the bond lengths and angles for which the energy of the Schroedinger equation is minimum. The vibrational spectra of the optimized clusters are computed by using several differ...

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Bibliographic Details
Main Authors: Rosli, Ahmad Nazrul, Kassim, Hasan Abu, Shrivastava, Keshav N
Format: Conference Proceeding
Language:English
Online Access:Get full text
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Summary:The density functional theory is used to make models of clusters of atoms of arsenic and selenium. We are able to determine the bond lengths and angles for which the energy of the Schroedinger equation is minimum. The vibrational spectra of the optimized clusters are computed by using several different wave functions. It is found that the double zeta wave functions work the best. For the optimized clusters, we calculated the vibrational frequencies in each case by calculating the gradients of the first principles potential. We compare the calculated values with those measured experimentally from the Raman spectra of As-Se glass. The calculations have been done for many clusters, for example, (i) AsSe (diatomic), (ii) As2Se (linear), (iii) As2Se (triangular), (iv) As3Se (triangular), (v) As4Se (square), (vi) AsSe3 (triangular), etc. From this study we identify that linear As-Se-As for which the calculated frequency is 27.6 cm-1 is in agreement with the experimental data.
ISSN:0094-243X
DOI:10.1063/1.2940675