6533b7d0fe1ef96bd125b7bd
RESEARCH PRODUCT
A Unified AMBER-Compatible Molecular Mechanics Force Field for Thiolate-Protected Gold Nanoclusters.
Hannu HäkkinenGerrit GroenhofEmmi PohjolainenSami MalolaXi Chensubject
ta114Chemistrythiolate ligands02 engineering and technologyCrystal structure010402 general chemistry021001 nanoscience & nanotechnology01 natural sciencesMolecular mechanicsForce field (chemistry)0104 chemical sciencesComputer Science ApplicationsNanoclustersComputational chemistryChemical physicsCluster (physics)Physical and Theoretical Chemistry0210 nano-technologyta116gold nanoclustersdescription
We present transferable AMBER-compatible force field parameters for thiolate-protected gold nanoclusters. Five different sized clusters containing both organo-soluble and water-soluble thiolate ligands served as test systems in MD simulations, and parameters were validated against DFT and experimental results. The cluster geometries remain intact during the MD simulations in various solvents, and structural fluctuations and energetics showed agreement with DFT calculations. Experimental diffusion coefficients and crystal structures were also reproduced with sufficient accuracy. The presented parameter set contains the minimum number of cluster-specific parameters enabling the use of these parameters for several different gold nanoclusters. The parameterization of ligands can also be extended to different types of ligands.
year | journal | country | edition | language |
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2016-02-05 | Journal of chemical theory and computation |