0000000000182292

AUTHOR

P. Andre Clayborne

showing 3 related works from this author

Evidence of superatom electronic shells in ligand-stabilized aluminum clusters

2011

Ligand-stabilized aluminum clusters are investigated by density functional theory calculations. Analysis of Kohn-Sham molecular orbitals and projected density of states uncovers an electronic shell structure that adheres to the superatom complex model for ligand-stabilized aluminum clusters. In this current study, we explain how the superatom complex electron-counting rule is influenced by the electron-withdrawing ligand and a dopant atom in the metallic core. The results may guide the prediction of new stable ligand-stabilized (superatom) complexes, regardless of core and electron-withdrawing ligand composition.

DopantChemistryLigandSuperatomGeneral Physics and AstronomyQuantitative Biology::Cell BehaviorQuantitative Biology::Subcellular ProcessesMetalChemical physicsvisual_artAtomPhysics::Atomic and Molecular Clustersvisual_art.visual_art_mediumDensity of statesDensity functional theoryMolecular orbitalPhysical and Theoretical ChemistryAtomic physicsThe Journal of Chemical Physics
researchProduct

The electronic structure of Ge9[Si(SiMe3)3]3-: a superantiatom complex.

2012

We report on the electronic structure of Ge(9)[Si(SiMe(3))(3)](3)(-). Systematic density functional theory analysis of the electronic shell structure of the cluster and its derivatives reveals that the Ge(9)[Si(SiMe(3))(3)](3)(-) and its neutral counterpart have electronic shells that can be explained using the superatom model. The ligand-core interaction of these complexes is distinctly different from previously identified gold, gallium, and aluminium superatom complexes, indicating an electron-donating rather than electron-withdrawing ligand. We modify the electron-counting rule for this case and introduce a simple picture for superatom and superantiatom complexes. Discussions comparing s…

ta114LigandSuperatomShell (structure)General Physics and Astronomychemistry.chemical_elementElectronic structurechemistryChemical physicsAluminiumCluster (physics)Density functional theoryPhysical and Theoretical ChemistryGalliumAtomic physicsPhysical chemistry chemical physics : PCCP
researchProduct

Optical and electronic properties of graphene nanoribbons upon adsorption of ligand-protected aluminum clusters

2014

We have carried out first-principles calculations to investigate how the electronic and optical features of graphene nanoribbons are affected by the presence of atomic clusters. Aluminum clusters of different sizes and stabilized by organic ligands were deposited on graphene nanoribbons from which the energetic features of the adsorption plus electronic structure were treated within density-functional theory. Our results point out that, depending on their size and structure shape, the clusters perturb distinctively the electronic properties of the ribbons. We suggest that such selective response can be measured through optical means revealing that graphene nanoribbons can work as an efficie…

Materials scienceta114GrapheneLigandGeneral Physics and Astronomychemistry.chemical_elementNanotechnologyElectronic structurelaw.inventionCharacterization (materials science)AdsorptionchemistryChemical physicslawAluminiumPhysics::Atomic and Molecular ClustersPhysics::Chemical PhysicsPhysical and Theoretical ChemistryGraphene nanoribbonsElectronic propertiesPhysical Chemistry Chemical Physics
researchProduct