DFT investigation on interaction of chlorine with In₂O₃ nanostructures

Abstract

The structural, electronic and adsorption properties of chlorine on pristine, Sn, Al and F substituted In 2 O 3 nanostructures are successfully optimized and computed using density functional theory along with B2LYP/ LanL2DZ basis set. The electronic properties of pristine, Sn, Al and F substituted In 2 O 3 nanostructures are discussed in terms of ionization potential, HOMO-LUMO gap, and electron affinity. The dipole moment and point symmetry group of In 2 O 3 nanostructures are also reported. The structural stability of pristine, Sn, Al, and F substituted In 2 O 3 nanostructures are investigated in terms of formation energy. The adsorption properties of chlorine on indium oxide are studied and the most appropriate adsorption sites of Cl 2 on In 2 O 3 nanostructures are reported. The adsorption properties of hydrogen on In 2 O 3 nanostructures are also investigated and it inferred that In 2 O 3 exhibits good sensing characteristics towards hydrogen. The adsorbed energy, HOMO-LUMO gap, Mulliken population analysis and average energy gap variation are used to identify the prominent adsorption site of Cl 2 on In 2 O 3 material. The substitution of F in In 2 O 3 nanostructure enhances the Cl 2 adsorption properties in the mixed gas atmosphere.

Density Functional Study on Structural Stability and Electronic Properties of Neutral, Anionic and Cationic MgSe Nanostructures

“…It implies that more energy is required to detach electrons from cationic states of MgSe nanostructure due to strong binding of electrons with nucleus. The chemical properties of MgSe nanostructures can also be illustrated in terms of chemical potential (CP) and chemical hardness (CH) [30][31][32][33]. CH and CP can be calculated using the equation   (IP − EA)/2 and   − (IP + EA)/2 respectively, which is tabulated in Table 3.…”

“…DFT method is an efficient method to study the electronic properties and structural stability of MgSe nanostructures [14][15][16]. Apart from this many works have been carried out with density functional theory on both theoretically as well as experimentally [17,18]. In the present work, neutral, cationic and anionic states of MgSe nanostructure are optimized and the electronic properties & structural stability of pristine and Cr substitution on MgSe nanostructures are studied and reported.…”

“…The liter-ature survey was conducted with the help of Cross Ref and SCOPUS database and it was known that very limited work are reported in studying the electronic properties of MgSe nanostructures. DFT method is an efficient method to study the electronic properties and structural stability of MgSe nanostructures [14][15][16]. Apart from this many works have been carried out with density functional theory on both theoretically as well as experimentally [17,18].…”