Structures and stability of K cation solvated in Ar clusters.

The solvation of K cation plays an important role in various phenomena such as biological procedures, geological time, and archaeological properties. Monte Carlo (MC) simulation and DFT method are employed to study the structural and energetic characteristics of the K  Ar (n = 1-14) clusters. The potential model (PM) and the Basin-Hopping (BH) method are the foundation of the MC simulation.

Microsolvation of lithium cation in xenon clusters: An octahedral growth pattern.

The structural and energetic proprieties for the Li  Xe (n = 1-18) clusters are investigated using both Basin-Hopping combined with Potential Model description (BH-PM) and DFT methods. A structural transition from tetrahedral (4 coordination) form to octahedral (6 coordination) one is observed for n = 6. Above this size, all structures have an octahedral core.

Solvation of potassium cation in helium clusters: Density functional theory versus pairwise method.

Microsolvation of a cation in helium quantum solvent is an attractive phenomenon leading generally to the formation of a strongly packed structure known as 'Snowball' feature. Here, the lowest energy structures and the relative stability of the solvated potassium cation K in helium clusters KHe up to the size n = 20 are investigated employing Density Functional Theory (DFT) and pairwise methods. The DFT calculations showed that M05-2X/6-311++G (3df, 2p) level of theory can reproduce properly the experimental data of KHe diatomic potential, whereas, in the pairwise method, the Basin-Hopping Monte Carlo (BHMC) algorithm was applied for the global optimization.