Of Alkali Metal Atoms Interaction Potential And Its Applications

The development of quantum mechanics, calculation algorithm and computer capability make a distinct progress in the material physics. Despite of the great success on the first principle calculational method based on density function theory and its broad applications, it is still difficult to calculate the complicated characteristic of system with thousands upon thousands atoms by ab initio method based on the actual calculational condition and theoretics. Therefore the effective inter atomic potentials are widely used and playing an important role in the investigation of the statics, dynamics and statistical mechanics for various materials.In present work, the universal interatomic potentials have been introduced, such as the pair-potentials model including hard-sphere model, Buckingham potentials, Lennard-Jones potentials, Morse potentials, Born-Mayer potentials etc .The past years saw the development of Chen's lattice inversion method based on number theory. Here a summary of this method and corresponding strictness and accuracy of this inversion method is presented.In the paper, the interatomic pair-potentials of alkali metals (Li, Na, K, Rb, Cs ) were obtained by Carlsson-Gelatt-Ehrenreich(CGE) method and Chen-Mobius inversion transform based on the results of curve of binding energy by ab initio method. Using the obtained interatomic pair-potentials we calculated and analysed the minimal energy structure of alkali metals (n=4-22atom) clusters. The obtained interatomic pair-potentials are confirmed by applications in calculation of lattice dynamics of BCC-alkali metals by Born-von Karman model.The calculated results indicate that Chen's lattice inversion method was exact for radial interatomic potential of alkali metals with much faster convergence than CGE method. After several tests for the interatomic potential, it is shown that the structure, statics, dynamics of alkali metals clusters have been calclulated exactly, this indicateds the validity of the inversion pair potention. The paper indicate the effectiveness of Chen's lattice inversion method in study of interatomic potentials for alkali metals structure and thus this methods provides a analytic approach todetermine the interatomic potentials in the materials of this kind.