ACADSTAFF UGM
| Title | : | Investigation of the Structural and Dynamical Properties of Cu+in Liquid Ammonia:A Quantum Mechanical Charge Field (QMCF) Molecular Dynamics Study |
| Author | : |
WAHYU DITA SAPUTRI (1) Prof. Dr. rer. nat. Karna Wijaya, M.Eng. (2) Dr.rer.nat. Ria Armunanto, S.Si, M.Si. (3) |
| Date | : | 24 2017 |
| Keyword | : | Structural,Dynamical,Cu+ ion,Liquid Ammonia,QMCF Structural,Dynamical,Cu+ ion,Liquid Ammonia,QMCF |
| Abstract | : | A quantum mechanical charge field (QMCF) molecular dynamics (MD) simulation has been carried out todescribe the structural and dynamical properties of Cu+ion in liquid ammonia. The first and second shells weretreatedbyabinitioquantummechanicsattheHartree?Fock(HF)levelwiththeDZP-Dunningbasissetforammoniaand LANL2DZ ECP basis set for Cu. The system was equilibrated for 4 ps, then the trajectory data was collectedevery fifth step for 20 ps at 235.15 K. The structural analysis showed that in the first solvation shell, Cu+is solvatedby 4 ammonia molecules forming a stable structure of tetrahedral with Cu-N bond length of 2.15 Å, whereas in thesecond solvation shell there are 29 ammonia molecules that have an average distance of 4.79 Å to Cu+ion. Meanresidence time of 3.06 ps was observed for the ammonia ligand in the second solvation shell indicating for a highlyunstable structure of the solvation shell. The obtained structure of the first solvation shell from this simulation is inexcellent agreement with experimental data |
| Group of Knowledge | : | Kimia |
| Original Language | : | English |
| Level | : | Internasional |
| Status | : |
Published
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