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

被引：13

作者：

Liu, Xiaojie ^{[1
,2
,3
]}

Wang, Cai-Zhuang ^{[2
,3
]}

Lin, Hai-Qing ^{[1
]}

Chang, Kai ^{[4
]}

Chen, Jian ^{[4
,5
]}

Ho, Kai-Ming ^{[2
,3
]}

机构：

[1] Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China

[2] US DOE, Ames Lab, Ames, IA 50011 USA

[3] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA

[4] Chinese Acad Sci, Inst Semicond, SKLSM, Beijing 100083, Peoples R China

[5] Beihang Univ, Sch Phys & Nucl Energy Engn, Beijing 100191, Peoples R China

来源：

PHYSICAL REVIEW B | 2015年 / 91卷 / 03期

基金：

中国国家自然科学基金; 中国博士后科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; BASIS-SET; GRAPHITE; METALS;

D O I：

10.1103/PhysRevB.91.035415

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：6

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