Quantum chemical studies on the structural and electronic properties of nickel sulphide and iron sulphide nanoclusters

Abstract

Nanoclusters of nickel sulphide (NiS) n and iron sulphide (FeS) n for n = 3-5 are studied using B3LYP exchange correlation function with 6-31G as a basis set. The structural stability of different isomers of NiS and FeS is analysed with the optimized energy, binding energy and vibrational studies. The electronic properties of isomers are discussed in terms of HOMO-LUMO gap, ionization potential, electron affinity, and embedding energy of different clusters. Based on the calculated energy, planar ring, linear ladder and bipyramidal cube of NiS and FeS nanoclusters are found to be more stable. The increase in number of atoms in the clusters leads to increase in its stability. The dipole moment is high for planar rhombus and linear ladder structures of NiS and FeS nanoclusters. The ionization potential and electron affinity are high for planar ring structure of NiS and FeS clusters. The value of energy gap of linear ladder NiS nanocluster and cube and bipyramidal cube structures of FeS is found to be low. The binding energy for cube structure of NiS and FeS clusters is found to be high. Hexagonal ring structure of NiS and FeS clusters has low embedding energy value. The other parameters such as dipole moment and point symmetry are also discussed. The structural stability and electronic properties will provide an insight for experimentalist to tailor new materials that have potential importance in engineering applications.

DFT study on the sensitivity of open edge graphene toward CO2 gas

“…The structural optimization, energy calculations, natural bond (NBO) and frontier molecular orbitals analyses were done at B3LYP level of theory, employing 6-31G* basis set as executed in the GAMESS suite of program [45].The B3LYP has been revealed to be a consistent and commonly used level of theory in the M A N U S C R I P T A C C E P T E D ACCEPTED MANUSCRIPT 5 study of different nanostructures [46][47][48][49][50][51][52][53]. As there is no universal exchange-correlation density functional for all property calculations, and functionals may give different results.…”

Silicon nitride nanostructures prepared by reactive sputtering using closed-field unbalanced dual magnetrons

“…The energy band gap of the prepared structures was determined from the relation of (ahv) 2 to photon energy (hv), as shown in Figure 3, and found to be 5.2 eV, which is in good agreement with the values (4-5.5.3 eV) published in literature. [19][20][21][22] This wide energy band gap makes Si 3 N 4 good candidate for high-temperature optoelectronic devices.…”

“…The energy band gap of the prepared structures was determined from the relation of (αh v ) 2 to photon energy (h v ), as shown in Figure 3, and found to be 5.2 eV, which is in good agreement with the values (4–5.5.3 eV) published in literature. 19–22 This wide energy band gap makes Si 3 N 4 good candidate for high-temperature optoelectronic devices.

Figure 3.Variation of energy band gap with inter-electrode distance (left) and determination of energy band gap of the Si 3 N 4 nanostructures prepared at inter-electrode distance of 4 cm (right).

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Comparative Study of Decomposition adsorption of Sarin on ZnnOnand CdnOn(n=1,4), by Theoretical Method

“…The electronic properties of nanostructures have been described by lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) 26 .…”