Influence of vacancy defects and 3d transition metal adatoms on the electronic and magnetic properties of graphene

被引：6

作者：

Zhou, Qingxiao ^{[1
,3
]}

Ju, Weiwei ^{[1
]}

Su, Xiangying ^{[1
]}

Yong, Yongliang ^{[1
]}

Fu, Zhibing ^{[2
]}

Wang, Chaoyang ^{[2
]}

Li, Xiaohong ^{[1
]}

机构：

[1] Henan Univ Sci & Technol, Coll Phys & Surg, Luoyang 471023, Peoples R China

[2] China Acad Engn Phys, Res Ctr Laser Fus, Mianyang 621900, Peoples R China

[3] Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610065, Peoples R China

来源：

RSC ADVANCES | 2016年 / 6卷 / 95期

基金：

中国国家自然科学基金;

关键词：

NANOCOMPOSITES; ADSORPTION; MOLECULES;

D O I：

10.1039/c6ra21323e

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Based on the density functional theory (DFT) method, we investigated the geometry stability, electronic and magnetic properties of vacancy-defected graphene with and without the adsorption of transition metal (TM) adatoms (V, Cr, and Mn). The results indicated that the appearance of vacancy, which broke the pi-band, induced a magnetic property due to the unpaired electrons. After adsorbing the TM atoms, the electronic and magnetic properties were interestingly modified by the impurity states and the spin-polarized electrons of TM atoms. Moreover, the projected density of states (PDOS) results suggested that the magnetism of systems was mainly dominated by the 2p orbitals of C atoms around the vacancy and the 3d orbital of the TM adatoms.

引用

页码：92857 / 92861

页数：5

共 48 条

[1] Effects of silicon and germanium adsorbed on graphene [J].

Akturk, E. ;

Ataca, C. ;

Ciraci, S. .

APPLIED PHYSICS LETTERS, 2010, 96 (12)

[2] Dissociative adsorption of small molecules at vacancies on the graphite (0001) surface [J].

Allouche, A. ;

Ferro, Y. .

CARBON, 2006, 44 (15) :3320-3327

[3] Divacancies in graphene and carbon nanotubes [J].

Amorim, Rodrigo G. ;

Fazzio, A. ;

Antonelli, Alex ;

Novaes, Frederico D. ;

da Silva, Antonio J. R. .

NANO LETTERS, 2007, 7 (08) :2459-2462

[4] Ultrahigh electron mobility in suspended graphene [J].

Bolotin, K. I. ;

Sikes, K. J. ;

Jiang, Z. ;

Klima, M. ;

Fudenberg, G. ;

Hone, J. ;

Kim, P. ;

Stormer, H. L. .

SOLID STATE COMMUNICATIONS, 2008, 146 (9-10) :351-355

[5] One-pot melamine derived nitrogen doped magnetic carbon nanoadsorbents with enhanced chromium removal [J].

Cao, Yonghai ;

Huang, Jiangnan ;

Li, Yuhang ;

Qiu, Song ;

Liu, Jiurong ;

Khasanov, Airat ;

Khan, Mojammel A. ;

Young, David P. ;

Peng, Feng ;

Cao, Dapeng ;

Peng, Xiangfang ;

Hong, Kunlun ;

Guo, Zhanhu .

CARBON, 2016, 109 :640-649

[6] Structural, electronic, and chemical properties of nanoporous carbon [J].

Carlsson, JM ;

Scheffler, M .

PHYSICAL REVIEW LETTERS, 2006, 96 (04)

[7] The electronic properties of graphene [J].

Castro Neto, A. H. ;

Guinea, F. ;

Peres, N. M. R. ;

Novoselov, K. S. ;

Geim, A. K. .

REVIEWS OF MODERN PHYSICS, 2009, 81 (01) :109-162

[8] GAMMA-1 CONDUCTION ELECTRON G-FACTOR AND MATRIX-ELEMENTS IN GAAS AND ALXGA1-X AS ALLOYS [J].

CHADI, DJ ;

CLARK, AH ;

BURNHAM, RD .

PHYSICAL REVIEW B, 1976, 13 (10) :4466-4469

[9] Defect formation in graphene nanosheets by acid treatment: an x-ray absorption spectroscopy and density functional theory study [J].

Coleman, V. A. ;

Knut, R. ;

Karis, O. ;

Grennberg, H. ;

Jansson, U. ;

Quinlan, R. ;

Holloway, B. C. ;

Sanyal, B. ;

Eriksson, O. .

JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2008, 41 (06)

[10] Migration and Localization of Metal Atoms on Strained Graphene [J].

Cretu, Ovidiu ;

Krasheninnikov, Arkady V. ;

Rodriguez-Manzo, Julio A. ;

Sun, Litao ;

Nieminen, Risto M. ;

Banhart, Florian .

PHYSICAL REVIEW LETTERS, 2010, 105 (19)

← 1 2 3 4 5 →