Formation Mechanism And Binding Energy For The Atom Clusters Of Li_n (n=2-5)

In our work, We theoretically studied the formation mechanisms andcalculated the binding energies of Li_n(n= 2-5) atom clusters. We putforward the formation mechanisms and calculated methods of bindingenergy, according to the Modified Arrange Channel Quantum Mechanics(MACQM) method, and got satisfying results.When one Li atom interact with another Li atom, form a covalent bond by the resonance of the two 2s electrons, and bond the Li₂ molecule having stronger binding energy. According to the formation of bond , using the MACQM method, the potential curve of the ground state of Li₂ is calculated. The result of the calculation shows that the energy curve has a minimal energy - 14. 88937a. u. at R=5. 05a₀. The binding energy of Li₂ (X¹Î£_g⁺) calculated is 0. 0333a. u. and the binding energy per Lithium atom for the ground state of Li₂ is 0. 453eV. The result agrees well with the experimental result.During the studying of the equilateral triangle structure of Li₃ cluster, considering the equivalence of the three atoms, the instantaneous covalent bonds can be formed with equal opportunities between any two atoms. At a certain instantaneous time, the atom at A₁(e₁,e₂,e₃), where e₁,e₂ is the two inner shell electrons at 1s orbit and...