Density Functional Approach: To Study Copper Sulfide Nanoalloy Clusters

nanoalloy clusters

Density Functional Study on Stability and Structural Properties of Cu n clusters

In this research DFT/B3LYP method has been employed to investigate the geometrical structures,relative stabilities, and electronic properties of Cun (n=3–10) clusters for clarifying the effect of sizeon the properties. Through a careful analysis of the successive binding energies, second-orderdifference of energy and the highest occupied-lowest unoccupied molecular orbital energy gaps as afunct...

Density functional study of carbonic acid clusters

Density functional calculations on carbonic acid H2CO3 are extended to clusters of up to five such units. The most stable forms are the linear, hydrogen-bonded analogs of the dimer with anti–anti orientation. We calculate structures and vibration frequencies, as well as the energy required to bend and stretch the linear isomers. Linear chains of up to ;20 units should be favored over ring struc...

Water clusters to nanodrops: a tight-binding density functional study.

We predict structures and energies of water clusters containing up to 100 waters with tight-binding density functional theory (DFTB). A per-hydrogen-bond energy correction is found to correct for systematic errors in the DFTB cluster energies. We compare the DFTB structures and energies to density functional theory (DFT) calculations and to the most accurate wave function theoretical (WFT) valu...

Density functional theory study on natural hydrophobicity of sulfide surfaces

Adsorption of water on sulfide surfaces and natural floatability of sulfide minerals were studied using density functional theory (DFT) method. All computational models were built in a vacuum environment to eliminate the effects of oxygen and other factors. H2O molecule prefers to stay with pyrite and sphalerite surfaces rather than water, whereas for galena, chalcocite, stibnite, and molybdeni...