DFT calculation for adatom adsorption on graphene sheet as a prototype of carbon nano tube functionalization

被引：95

作者：

Ishii, Akira ^{[1
]}

Yamamoto, Masana ^{[1
]}

Asano, Hiroki ^{[1
]}

Fujiwara, Katsutoshi ^{[1
]}

机构：

[1] Tottori Univ, Dept Appl Math & Phys, Tottori 6808552, Japan

来源：

PROCEEDINGS OF THE 17TH INTERNATIONAL VACUUM CONGRESS/13TH INTERNATIONAL CONFERENCE ON SURFACE SCIENCE/INTERNATIONAL CONFERENCE ON NANOSCIENCE AND TECHNOLOGY | 2008年 / 100卷

关键词：

D O I：

10.1088/1742-6596/100/5/052087

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

DFT calculation of various atomic species on graphene sheet is investigated as prototypes for formation of nano-structures on carbon nanotube (CNT) wall. We investigate computationally adsorption energies and adsorption sites on graphene sheet for a lot of atomic species including transition metals, noble metals, nitrogen and oxygen, using the DFT calculation as a prototype for CNT. The suitable atomic species can be chosen as each application from those results. The calculated results show us that Mo and Ru are bounded strongly on graphene sheet with large diffusion barrier energy. On the other hand, some atomic species has large binding energies with small diffusion barrier energies

引用

页数：4

共 5 条

[1] Oxygenation of carbon nanotubes:: Atomic structure, energetics, and electronic structure -: art. no. 165424 [J].

Dag, S ;

Gülseren, O ;

Yildirim, T ;

Ciraci, S .

PHYSICAL REVIEW B, 2003, 67 (16)

[2] CATALYTIC GROWTH OF SINGLE-WALLED NANOTUBES BY LASER VAPORIZATION [J].

GUO, T ;

NIKOLAEV, P ;

THESS, A ;

COLBERT, DT ;

SMALLEY, RE .

CHEMICAL PHYSICS LETTERS, 1995, 243 (1-2) :49-54

[3] HELICAL MICROTUBULES OF GRAPHITIC CARBON [J].

IIJIMA, S .

NATURE, 1991, 354 (6348) :56-58

[4] FILAMENTOUS GROWTH OF CARBON THROUGH BENZENE DECOMPOSITION [J].

OBERLIN, A ;

ENDO, M ;

KOYAMA, T .

JOURNAL OF CRYSTAL GROWTH, 1976, 32 (03) :335-349

[5]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

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