National Natural Science Foundation of China under Grant No.19974027
The formation mechanism for the regular octahedral structure of Liscluster is proposed. The curve of the total energy versus the separation R between any two neighboring nuclei has been calculated by using the method ...
The project supported by National Natural Science Foundation of China under Grant No. 19974027
The formation mechanism for the body-centred regular octahedral structure of Li7 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes fo...
Using an accurate density-function method, we explore the coexistence of the magnetism and conductivity in bis(ethylenediselena)-tetrathiafulvalene (BEST) with the paramagnetic hexacyanoferrate(Ⅲ) [Fe(CN)6]3-or the p...
The formation mechanism for the octahedral central structure of the He7^+ cluster is proposed and its total energy curve is calculated by the method of a modified arrangement channel quantum mechanics (MACQM). The ene...