Abstract:
On the example of the three-atomic clusters Al$_3$, Si$_3$ and C$_3$ it is shown that the orbital-free version of the density functional theory may be used for finding equilibrium configurations of multi atomic systems with both the metallic and covalent bonding. The equilibrium interatomic distances, interbonding angles and binding energies are found in good accordance with known data.
Keywords:modeling, density functional, orbital free approach, trimers, covalent bonding.