ABCluster

We have so many global minima found by ABCluster here. More successful stories will come!

The global minimum of (NH₃)₄^-. This is obtained by ABCluster with B3LYP/6-31++g(d) energy calculated by Gaussian. On the right the singly occupied molecular orbital (SOMO) is shown.

C₁₆ and Ge₁₆. These interesting structures are obtained by Tersoff potential.

La³⁺(H₂O)₁₅@Au(100). Once you get a metal surface, you can put anything on it and see what the global minimum looks like!

(TiO₂)₅. By ABCluster we find a GM. Another GM is found in literature. Both GMs are further optimzed by B3LYP/TZVP, and the one found by ABCluster is more stable by 3.84 kcal/mol!

Cl^- in CH₃CN. We can see that as the number of CH₃CN increases, the first solvation shell becomes saturate, and the anion tends to be surface solvated.

Alloy clusters: Au₄₂Pd₁₃ and Au₁₃Pd₄₂. They exhibit core-shell and Janus structure, respectively. Thanks to the exchange operator introduced from ABCluster 1.3, their optimizations are much more efficient than previous versions do.

Al₃O₄⁺. These isomers were found by ABCluster with B3LYP/6-31g(d) energy calculated by Gaussian.

Metal clusters: Pt₃₈ and Zn₃₈. The former has a face-centered cubic structure, but the latter is rather irregular.

Alloy clusters: Ag₃₂Cu₆. It is also "38" particle cluster, however it looks like a "pancake".

Two TIP4P water clusters. Very complex hydrogen bond networks are formed.

Na⁺ and K⁺ in 20 water molecules. Since Na⁺ has larger eletron density than K⁺ does, it has a small coordination number and locates near the surface.

Guanidinium cation (Gmd⁺) in 20 water molecules. Gmd⁺ is known to be the most weakly hydrated cation. Also, it is a very strong protein denaturant.

SO₄^2- and Cl^- in 20 water molecules. You can see that there is no dangling O-H bonds in SO₄^2-(H₂O)₂₀, which is confirmed by experiments!

A "wetted" graphene fragment.

Na⁺ and Cl^- are solvated in 12 methanol molecules.

Na⁺ and Cl^- are solvated in 12 benzene molecules. One can see the favorable cation-pi and unfavorable anion-pi interactions.

(CO₂)₁₃ and (C₆H₆)₁₃. They have S₆ and C₃ symmetry, respectively.

(Mg^Q+O^Q-)₂₀ ionic clusters. When Q changes from 1.0, 1.5 to 2.0, the global minimum becomes a cuboid, a tube and a sphere.

40 particles interacted by shorter- and longer-ranged Morse potential have totally different global minima!