The formation mechanism for the body-centred regular tetrahedral structure of Li5 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes f...The formation mechanism for the body-centred regular tetrahedral structure of Li5 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes for this structure of Li5 has been calculated by using the method of Gou＇s modified arrangement channel quantum mechanics （MACQM）, The result shows that the curve has a minimal energy of-37.2562 a.u. at R =14.5α0. When R approaches infinity the total energy of five lithium atoms has the value of-37.1401 a.u. So the binding energy of Li5 with respect to five lithium atoms is the difference of 0.1161 a.u. for the above two energy values. Therefore the binding energy per atom for Li5 is 0.023 22 a.u., or 0.632 eV, which is greater than the binding energy per atom of 0.453 eV for Li2 and the binding energy per atom of 0.494 eV for Li3 calculated previously by us. This means that the Li3 cluster may be formed stably in a body-centred regular tetrahedral structure with a greater binding energy.展开更多
基金The project supported by National Natural Science Foundation of China under Grant No. 19974027
文摘The formation mechanism for the body-centred regular tetrahedral structure of Li5 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes for this structure of Li5 has been calculated by using the method of Gou＇s modified arrangement channel quantum mechanics （MACQM）, The result shows that the curve has a minimal energy of-37.2562 a.u. at R =14.5α0. When R approaches infinity the total energy of five lithium atoms has the value of-37.1401 a.u. So the binding energy of Li5 with respect to five lithium atoms is the difference of 0.1161 a.u. for the above two energy values. Therefore the binding energy per atom for Li5 is 0.023 22 a.u., or 0.632 eV, which is greater than the binding energy per atom of 0.453 eV for Li2 and the binding energy per atom of 0.494 eV for Li3 calculated previously by us. This means that the Li3 cluster may be formed stably in a body-centred regular tetrahedral structure with a greater binding energy.
