First-principles study of lithium and chlorine co-decorated graphene

被引：2

作者：

Song, Xinxiang ^{[1
]}

Dong, Meifeng ^{[1
]}

Yuan, Guang ^{[2
]}

Tang, Huanhuan ^{[1
]}

Li, Dailin ^{[1
]}

Chen, Qixuan ^{[1
]}

Sun, Weichen ^{[1
]}

Wang, Yibo ^{[1
]}

Ouyang, Binpeng ^{[1
]}

Jin, Junxiong ^{[1
]}

机构：

[1] China Univ Petr East China, Coll Sci, Qingdao 266555, Shandong, Peoples R China

[2] Ocean Univ China, Dept Phys, Qingdao 266100, Shandong, Peoples R China

来源：

MATERIALS RESEARCH EXPRESS | 2019年 / 6卷 / 10期

基金：

中国国家自然科学基金;

关键词：

graphene; adsorption; co-decoration; Li cluster; GENERALIZED GRADIENT APPROXIMATION; SINGLE-LAYER; LI STORAGE; ADSORPTION; EXCHANGE; METALS;

D O I：

10.1088/2053-1591/ab3527

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Functional modification is one of the primary approaches for expanding the potential applications of graphene. Here, the feasibility of decorating graphene with lithium (Li) and chlorine (Cl) atoms is investigated using first-principles calculations. The formation of Li clusters is completely suppressed, and the Li atoms are dispersed onto the graphene surface when Li and Cl atoms are simultaneously adsorbed onto opposite sides of the graphene layer. This co-decoration of the graphene surface significantly enhances the charge transfer and interaction between the adatoms and graphene.

引用

页数：8

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