AB Initio and Density Functional theory Studies on Interfacial Interactions between Molecular Ions and Carbonaceous Surfaces

Abstract

Non-covalent interactions are ubiquitous in atmospheric, biological, chemical, and material sciences. Particularly in materials science, the stability of the complex is directly influenced by interfacial interaction such as electrostatics, hydrogen bonding, halogen bonding, induced dipole, van der Walls, etc. It is also essential to understand how the non-covalent interactions influence each other when they co-exist in the same system. Thus, we have investigated a series of carbonaceous structures (i.e. smallest benzene (BZ) molecule to extended and#960;-surfaces such as Coronene (COR) and dodecabenzocoronene (DBC) and various carbon nanotube (CNT) models. These models are used to study the interfacial interaction between hydrophobic carbon surfaces with aqueous water clusters and protonated water clusters using high-level electronic structure calculations such as MP2 and CCSD(T)/CBS methods. In addition, the same surface models were used to investigate the adsorption mechanism and catalytic properties of various molecular ions, and ionic liquids (cation-anion ion pairs) using DFT approaches. To gain more insights into the structure, stability, spectral signatures, aromaticity, and cooperativity effect on the different aromatic surfaces and ions, we have used MESP, EDA-SAPT, AIM electron density, and NCI analyses newline