Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al₁₂P₁₂) nanocage: A DFT study.

ABSTRACT: Adsorption amplitude of the aluminum phosphide (Al₁₂P₁₂) nanocage toward the 2-Mercaptopyridine (MCP) drug was herein monitored based on density functional theory (DFT) calculations. The adsorption process through MCP⋅⋅⋅Al₁₂P₁₂ complex in various configurations was elucidated by means of adsorption (E_ads) energies. According to the energetic affirmations, the Al₁₂P₁₂ nanocage demonstrated potential versatility toward adsorbing the MCP drug within the investigated configurations and exhibited significant negative adsorption energies up to -27.71 kcal/mol. Upon the results of SAPT analysis, the electrostatic forces showed the highest contributions to the overall adsorption process with energetic values up to

SUBMITTER: Rady ASM 

PROVIDER: S-EPMC10407676 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature