TY - JOUR
T1 - Gd doped Au nanoclusters: Molecular magnets with novel properties
AU - Mokkath, Junais Habeeb
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2014/1
Y1 - 2014/1
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/563310
UR - https://linkinghub.elsevier.com/retrieve/pii/S0009261413015339
UR - http://www.scopus.com/inward/record.url?scp=84892746625&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2013.12.045
DO - 10.1016/j.cplett.2013.12.045
M3 - Article
SN - 0009-2614
VL - 592
SP - 217
EP - 221
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -