Journal ArticleDOI
Gd@Au15: A magic magnetic gold cluster for cancer therapy and bioimaging
Brahm Deo Yadav,Vijay Kumar +1 more
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TLDR
A magic magnetic cage cluster of gold, Gd@Au15, obtained by doping of a Gd atom in gold clusters is reported in this article, which has a highest occupied molecular orbital-lowest unoccupied molecular orbital gap of 1.31 eV within the generalized gradient approximation.Abstract:
We report from ab initio calculations a magic magnetic cage cluster of gold, Gd@Au15, obtained by doping of a Gd atom in gold clusters. It has a highest occupied molecular orbital-lowest unoccupied molecular orbital gap of 1.31 eV within the generalized gradient approximation that makes it a potential candidate for cancer therapy with an additional attractive feature that its large magnetic moment of 7 μB could be beneficial for magnetic resonance imaging.read more
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Endohedrally Doped Cage Clusters
TL;DR: This comprehensive review presents results of many such developments in this fast-growing field including endohedrally doped Al, Ga, and In clusters, and performs ab initio calculations to present updated results of the most stable atomic structures and fundamental electronic properties of the endohedral doped cage clusters.
Journal ArticleDOI
Magnetic properties of atomic clusters and endohedral metallofullerenes
TL;DR: A comprehensive review on the experimental and theoretical progresses on the magnetic properties of ligand-free gas-phase clusters up to a few hundred atoms can be found in this article, including elemental metal clusters, alloy clusters, metal-doped semiconductor clusters, magnetic superatom clusters, and endohedral metallofullerenes.
Journal ArticleDOI
Exchange-correlation generalized gradient approximation for gold nanostructures
TL;DR: The PBEint functional gives a well balanced description of atomization energies, structural properties, energy differences between isomers, and bulk properties and is expected to be the most accurate functional for medium and large size gold clusters of different shapes.
Journal ArticleDOI
Actinide-embedded gold superatom models: Electronic structure, spectroscopic properties, and applications in surface-enhanced Raman scattering
TL;DR: In this article, the electronic and spectroscopic properties of actinide elements encaged in a superatomic cluster were predicted and compared with that of the isoelectronic entities [Ac@Au14]− and [Pa@au14]+ using density functional theory, which indicated that these clusters all adopt a closedshell superatomic 18-electron configuration of the 1S21P61D10 Jellium state.
Journal ArticleDOI
Structural and electronic properties of Aun−xPtx (n = 2–14; x ⩽ n) clusters: The density functional theory investigation
TL;DR: In this paper, the structural evolutions and electronic properties of bimetallic Aun-xPtx (n = 2−14; x ⩽ n) clusters were investigated by using the density functional theory with the generalized gradient approximation (GGA).
References
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Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Identification of Active Gold Nanoclusters on Iron Oxide Supports for CO Oxidation
Andrew A. Herzing,Christopher J. Kiely,Albert Frederick Carley,Philip Landon,Graham J. Hutchings +4 more
TL;DR: High catalytic activity for carbon monoxide oxidation is correlated with the presence of bilayer clusters that are ∼0.5 nanometer in diameter and contain only ∼10 gold atoms, consistent with that demonstrated previously with the use of model catalyst systems.
Journal ArticleDOI
Gold nanoparticles: interesting optical properties and recent applications in cancer diagnostics and therapy
TL;DR: Methods of molecular-specific diagnostics/detection of cancer, including strongly enhanced surface plasmon resonance light-scattering, surface-enhanced emission of gold nanorods and surface- enhanced Raman scattering, are described.
Journal ArticleDOI
Electronic structure of solids
Marvin L. Cohen,Marvin L. Cohen +1 more
TL;DR: A review of progress in calculating properties related to the electronic structure of solids is presented in this article with emphasis on the pseudopotential method, where the pseudoprocessor is used to calculate properties of the solids.
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