Density functional theory study on X-doped Bn+1 clusters (n=1~11; X=Be,Mn)

Abstract:

The ground state structures, stabilities, electronic configurations and magnetic properties of Bn X clusters(n=1~11; X=B, Be, Mn) have been systematically investigated by density functional theory. The results show that the X atoms are all located with high coordination number in BnX clusters (n=5-11; X=Be, Mn) , The lowest energy structures of BnBe are low spin multiplicity states with multiplicities of 1 or 2. The average binding energies of BnX clusters are increasing with increased size. When n is the same, the cluster Bn+1 has the highest average binding energy. The energy gaps of BnX clusters indicate that the stability of Bn+1 is increased by X-doping (X=Be, Mn). The Be atom is the acceptor of charges in BnBe clusters. The orbital electrons of Mn atoms in BnMn clusters exhibit significant spd hybridization. The magnetic moments of BnX clusters (X = B, Be) with open-shell structures are mainly contributed by 2p orbitals. The electronic structures of BnMn clusters are all Open shell , and the magnetic moment are mainly contributed by Mn3d orbitals. The coordination number of Mn atoms and the average bond lengths of B-Mn increased with size increasing. Accordingly the magnetic moment of BnMn clusters decreased by the reduction of Mn3d orbital magnetic moment.