To obtain the most stable structure, the annealing method was used presently.
The most stable structure of Ag2V cluster is the triangular 2a with C2v symmetry.
From literature [40, 41], the most stable structure of HO2 dimer is HOO-OOH.
Each drug 3D most stable structure calculated previously was used as a template.
Based on above theoretical results, Zn3Si1 cluster is the most stable structure in the case of one displaced Si edge adatom, while Zn5Si2 cluster is the most stable structure in the case of two displaced Si edge adatoms.
Some authors reported regular icosahedron geometry (Ih symmetry) as the most stable structure for Al13 cluster [4, 12].
The most stable structure and two low-lying isomers for each Ag n V cluster are displayed in Fig. 1.
A distorted trigonal prismatic (Figure1 (6a), C2v) was found to be the most stable structure and nonmagnetic cluster.
In the case of Cl−(H2O 3, all calculations show that the most stable structure takes the C3 symmetry.
The most stable structure is a rhombic structure (Figure1 (4a)) with D2h point group symmetry and zero magnetic moment.
The most stable structure of the edge of cluster has N-terminated edge with zigzag structure [3, 4].
