Wave Packet Propagation and Density Functional Theory Investigation For Na-AgCu Interactions
- Thi-Qar University, College of science, Physics Department.
- Mustansiriyah University, College of science, Physics Department.
- Mustansiriyah University, College of science, Physics Department.
- Abstract
- Keywords
- Cite This Article as
- Corresponding Author
Wave Packet Propagation (WPP) method has been used to investigate potential models ( jellium and Miller ), the logaritms of modulus of the initial electron wave packet at static distance (7 a.u) between Na+ and Ag/Cu (jellium and Miller) and survival probability of Na ion close to Ag/Cu in both cases jellium and Miller. Optimization plus frequency, B3LYP, 3-21G basis sets has been carried out at the ground state level by using Density Functional Theory (DFT) to investigate molecular structure, surfaces, contours, infrared spectra, HOMO energies, LUMO energies, Energy gap (Eg), polarizability and Density Of States (DOS). NaCu2Ag4 has energy gap (Eg=1.1679 eV) which closes to the energy gap of silicon (Eg=1.2 eV) at absolute zero. Also NaCu2Ag4 has the highest value of average polarizability (442.2750 a.u), hence NaCu2Ag4 is the highest reactivity nanocluster among the four nanoclusters. Cu2Ag4 has seven peaks, but NaCu2Ag4 has twelve peaks. This difference in number of peaks between these two nanoclusters can easily show influence adding an alkali atom to transition metal nanocluster throughout (Na-Cu) bonds and (Na-Ag) bonds which generate in NaCu2Ag4.
[Falah Hassan, Batool Daram, Abbas Shwya (2015); Wave Packet Propagation and Density Functional Theory Investigation For Na-AgCu Interactions Int. J. of Adv. Res. 3 (Nov). 1296-1305] (ISSN 2320-5407). www.journalijar.com
