期刊名称：International Journal of Advances in Engineering and Management
电子版ISSN：2395-5252
出版年度：2021
卷号：3
期号：7
页码：3569-3584
DOI：10.35629/5252-030734073412
语种：English
出版社：IJAEM JOURNAL
摘要：The cohesive energies of lithium chloride (LiCl) and sodium chloride (NaCl) were computed using Density Functional Theory (DFT). DFT based Fritz Haber Institute-ab initio molecular simulation (FHI-aims) computer code has several input parameters in which some of the variables were optimized. The cohesive energies of LiCl and NaCl were calculated within Pardew Burke Ernzerh of (GGA), Perdew Wang and PardewZunger local density approximations (LDA) of DFT; the results obtained from the calculations of cohesive energies of LiCl and NaCl were approximately 4.8eV and 4.1eV respectively. These results obtained are in the neighborhood of experimentally found values of 4.86eVand 4.26eV for LiCl and NaCl, respectively within reasonable percentage errors.
关键词：DFT;FHI-aims;LDA Density of State;Ionic Liquids;Cohesive energy;Exchange correlation and GGA
