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First-principles calculations for CdSe and CdTe nanostructures were carried out to study their mechanical properties and band structure under the uniaxial pressure range of 0 to 50 GPa. It was presumed that the CdSe and CdTe nanostructures exist in the zinc-blende phase under high pressure. The mechanical properties, such as elastic constants, bulk modulus, shear modulus and Young's modulus, were explored. Furthermore, Cauchy pressure, Poisson's ratio and Pugh's criterion were studied under high pressure for both CdSe and CdTe nanostructures, and the results show that they exhibit ductile property. The band structure studies of CdSe and CdTe were also investigated. The findings show that the mechanical properties and the band structures of CdSe and CdTe can be tailored with high pressure.

The structural stability and electronic properties of pristine, hydrogenated and chlorinated VS 2 nanostructures were investigated using density functional theory. The optimization of VS2 nanostructures were carried out successfully with the help of B3LYP/ LanL2DZ basis set. Initially the structural stability was confirmed using formation energy. The electronic properties were discussed in terms of HOMO-LUMO gap, density of state (DOS) spectrum, electron affinity (EA), and ionization potential (IP). The chemical hardness (CH) and chemical potential (CP) of VS2 nanostructures are also reported. The results will give the insights on structural stability and electronic properties of hydrogenated and chlorinated VS2 nanostructures.

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