Gd doped Au nanoclusters: Molecular magnets with novel properties
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2014-01Permanent link to this record
http://hdl.handle.net/10754/563310
Metadata
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The structural, magnetic, and optical properties of subnanometer Au N and AuN-1Gd1 gas phase clusters (N = 2 to 8) are systematically investigated in the framework of (time-dependent) density functional theory, using the B3LYP hybrid exchange correlation functional. The size dependent evolution of the gap between the highest occupied and lowest unoccupied molecular orbitals, the magnetism, and the absorption spectra are studied. The simultaneous appearance of large magnetic moments, significant band gaps, and plasmon resonances in the visible spectral region leads to novel multi-functional nanomaterials for applications in drug delivery, magnetic resonance imaging, and photo-responsive agents. © 2013 Elsevier B.V. All rights reserved.Citation
Mokkath, J. H., & Schwingenschlögl, U. (2014). Gd doped Au nanoclusters: Molecular magnets with novel properties. Chemical Physics Letters, 592, 217–221. doi:10.1016/j.cplett.2013.12.045Publisher
Elsevier BVJournal
Chemical Physics Lettersae974a485f413a2113503eed53cd6c53
10.1016/j.cplett.2013.12.045