Low-energy structures of K atoms in expanded K3 C60 monolayers

Ab initio pseudopotential density-functional calculations

Young Moo Byun, Hyoung Joon Choi, Steven G. Louie, Marvin L. Cohen

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We have performed ab initio pseudopotential density-functional calculations to study spatial distributions of potassium atoms in expanded K3 C60 monolayers and their effects on the conduction bands from the C60 's lowest unoccupied molecular orbitals (LUMOs). Our results show that, as the lattice constant a of the monolayer increases, the lowest-energy configuration for the potassium atoms changes from a honeycomb (a<10.8 Å) to a kagome lattice (a>11.4 Å), with an intermediate phase appearing in between. The calculated electronic structures show that the C60 -LUMO-derived conduction bands are deformed sensitively by the presence and location of the dopants in the intermediate and the kagome-lattice phases, deviating greatly from the rigid-band picture. The sensitivity to the dopants may provide a method for tailoring the C60 -derived electronic structures.

Original languageEnglish
Article number115418
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume77
Issue number11
DOIs
Publication statusPublished - 2008 Mar 12

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Molecular orbitals
Conduction bands
pseudopotentials
Electronic structure
Density functional theory
Potassium
Monolayers
potassium
molecular orbitals
conduction bands
Doping (additives)
electronic structure
Atoms
Spatial distribution
Lattice constants
atoms
spatial distribution
energy
sensitivity
configurations

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics

Cite this

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title = "Low-energy structures of K atoms in expanded K3 C60 monolayers: Ab initio pseudopotential density-functional calculations",
abstract = "We have performed ab initio pseudopotential density-functional calculations to study spatial distributions of potassium atoms in expanded K3 C60 monolayers and their effects on the conduction bands from the C60 's lowest unoccupied molecular orbitals (LUMOs). Our results show that, as the lattice constant a of the monolayer increases, the lowest-energy configuration for the potassium atoms changes from a honeycomb (a<10.8 {\AA}) to a kagome lattice (a>11.4 {\AA}), with an intermediate phase appearing in between. The calculated electronic structures show that the C60 -LUMO-derived conduction bands are deformed sensitively by the presence and location of the dopants in the intermediate and the kagome-lattice phases, deviating greatly from the rigid-band picture. The sensitivity to the dopants may provide a method for tailoring the C60 -derived electronic structures.",
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Low-energy structures of K atoms in expanded K3 C60 monolayers : Ab initio pseudopotential density-functional calculations. / Byun, Young Moo; Choi, Hyoung Joon; Louie, Steven G.; Cohen, Marvin L.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 77, No. 11, 115418, 12.03.2008.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Low-energy structures of K atoms in expanded K3 C60 monolayers

T2 - Ab initio pseudopotential density-functional calculations

AU - Byun, Young Moo

AU - Choi, Hyoung Joon

AU - Louie, Steven G.

AU - Cohen, Marvin L.

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AB - We have performed ab initio pseudopotential density-functional calculations to study spatial distributions of potassium atoms in expanded K3 C60 monolayers and their effects on the conduction bands from the C60 's lowest unoccupied molecular orbitals (LUMOs). Our results show that, as the lattice constant a of the monolayer increases, the lowest-energy configuration for the potassium atoms changes from a honeycomb (a<10.8 Å) to a kagome lattice (a>11.4 Å), with an intermediate phase appearing in between. The calculated electronic structures show that the C60 -LUMO-derived conduction bands are deformed sensitively by the presence and location of the dopants in the intermediate and the kagome-lattice phases, deviating greatly from the rigid-band picture. The sensitivity to the dopants may provide a method for tailoring the C60 -derived electronic structures.

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