Dy adsorption and penetration on defected graphene by first-principles calculations

被引：8
|
作者：
Yu, Liwei [1 ,2 ]
Du, Chunyan [1 ,2 ]
Liu, Xiaojie [1 ,2 ,3 ,4 ]
机构：
[1] Northeast Normal Univ, Ctr Quantum Sci, Changchun 130117, Jilin, Peoples R China
[2] Northeast Normal Univ, Sch Phys, Changchun 130117, Jilin, Peoples R China
[3] Northeast Normal Univ, Minist Educ, Ctr Adv Optoelect Funct Mat Res, Changchun 130024, Jilin, Peoples R China
[4] Northeast Normal Univ, Minist Educ, Key Lab UV Light Emitting Mat & Technol, Changchun 130024, Jilin, Peoples R China
来源：
MATERIALS RESEARCH EXPRESS | 2018年 / 5卷 / 02期
基金：
中国国家自然科学基金;
关键词：
defected graphene; first-principles calculation; adsorption energy; intercalation path; penetration barrier; TOTAL-ENERGY CALCULATIONS; LITHIUM INTERCALATION; EPITAXIAL GRAPHENE; LAYER GRAPHENE; METALS; MECHANISM;
D O I：
10.1088/2053-1591/aaabca
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Dy adatom adsorption and penetration on defected graphene were studied using first-principles calculations. We show that adsorption of Dy adatom on defect is energetically more favorable than on pristine graphene. Strong covalent bonding between Dy and C atoms at the defect sites is confirmed by interaction charge density analysis. We also found that the pathways for Dy penetration through defects with 1 and 2 missing carbon atoms are different from those through larger holes in graphene due to strong spatial confinement effects. The larger size of the hole is, the smaller barrier for Dy penetration.
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收藏
页数：7
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