Ab initio study on the structural and electronic properties of water surrounding a multifunctional nanoprobe
Abstract
We report the magneto-electric behavior of a dual-modality biomedical nanoprobe, a ternary nanosystem consisting of gold and gadolinia clusters and water molecules, with the effect of both nanoclusters on the structural and electronic properties of water. The hydrogen-oxygen bond lengths and angles as well as electronic charges of water molecules surrounding both nanoclusters were calculated using Hubbard U corrected density functional theory aided by molecular dynamics approach. The calculations reveal existence of a magneto-electric interaction between gold and gadolinium oxide nanoclusters, which influences the physical properties of surrounding water remarkably. A broader (narrower) distribution of Hsbnd O bond lengths (Hsbnd Osbnd H bond angles) was observed at the presence of either gold or gadolinia nanoclusters. The presence of Gd6O9 cluster leads to the larger charges of neighbour oxygen atoms. The distribution of oxygen atom charges becomes border when both Gd6O9 and Au13 clusters coexist. Ab initio calculation provides a feasible approach to explore the most essential interactions among functional components of a multimodal nanoprobe applied in aqueous environment.
- Publication:
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Physica B Condensed Matter
- Pub Date:
- February 2018
- DOI:
- 10.1016/j.physb.2017.10.128
- Bibcode:
- 2018PhyB..530...69X
- Keywords:
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- First principle calculations;
- Multimodal nanoprobe;
- Magneto-electric behavior;
- Gadolinium oxide cluster;
- Gold cluster;
- Water molecules