A Density Functional Theory Comparison Study of the Surface and Lattice Energy of Sodium Chloride
We have studied the surface and lattice energy of sodium chloride (NaCl) by means of density functional theory. The calculations were performed with Gaussian type orbitals and plane waves, and both periodic boundary conditions and clusters were used in order to compare the methods.
The lattice energy was found to be 3% higher than the literature value when Gaussian type orbitals (BLYP/6-31G) were used. The deviation was 17% for plane waves (PW-91/norm-conserving pseudo potentials). The results indicated that at least 100 atoms in a cluster were necessary to achieve similar
lattice energies with cluster and periodic boundary conditions. Gaussian type orbitals and plane waves found the same value for the NaCl (001) surface energy, 0.16 J/m2. Relaxation of the surface reduced the surface energy by 6%. Electronic structure calculations of the surface
showed that the electron localization function had somewhat larger distribution in the surface than in the bulk phase.
Keywords: DFT; LATTICE ENERGY; NACL; SURFACE ENERGY
Document Type: Research Article
Publication date: 01 February 2013
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