Clusters of GaAs Prepared by Quantum Mechanical DFT and the Nanowire Raman Spectra

• Main Authors: Ahmad Nazrul, Rosli, Hasan, Abu Kassim, Keshav N., Shrivastava
• Format: Article
• Language: English
• Published: Universiti Kebangsaan Malaysia 2015
• Subjects: Cluster; DFT; Gaas; Raman Spectra; Vibrational Frequencies
• Online Access: http://ddms.usim.edu.my/handle/123456789/8087
• Institution: Universiti Sains Islam Malaysia

We studied the clusters of GaAs by using the density functional theory simulation to optimize the structure. We determined the binding energy, bond lengths, Fermi energy and vibrational frequencies for all of the clusters. We use the Raman data of nanowires of GaAs to compare our calculated values w...