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Charge oscillations and interaction between potassium adatoms on graphene studied by first-principles calculations

TitleCharge oscillations and interaction between potassium adatoms on graphene studied by first-principles calculations
Publication TypeJournal Article
Year of Publication2015
AuthorsLiu, XJ, Wang, CZ, Lin, HQ, Chang, K, Chen, J, Ho, KM
JournalPhysical Review B
Volume91
Pagination035415
Date Published01
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberWOS:000349345600006
Keywordsaugmented-wave method, basis-set, Graphite, metals, total-energy calculations
Abstract

Interaction between K adatoms on graphene is investigated by first-principles calculations based on density function theory and analytical analyses based on the k . p perturbation theory. The calculation shows that there is a strong repulsion between K adatoms. The main origin of this strong repulsion is not from the dipole-dipole interaction as suggested for K adatoms on graphite surface, but comes from the screened Coulomb interaction. Potassium adatom on graphene donates its s electron and becomes K+. The positively charged K adatom induces electron density oscillation on graphene which is responsible for the screened Coulomb repulsion between the K adatoms.

DOI10.1103/PhysRevB.91.035415
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Surface Structures

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Exploratory Theory