Structures and Electronic Properties of C36 Encapsulated in Single-wall Carbon Nanotubes

The structures and electronic properties for C36 encapsulated in four single-wall armchair carbon nanotubes (C36@(n,n), n=6-9) were calculated using ab initio self-consistent field crystal orbital method based on density functional theory. The calculations show that the interwall spacing between the carbon nanotube and C36 plays an important role in the stabilities of resultant structures. The optimum interwall spacing is about 0.30 nm and the tubes can be considered as inert containers for the encapsulated C36. The Fermi levels and relative position of energy bands also have something to do with the interwall spacing. The shifts of Fermi level and C36-derived electron states modulate the electron properties of these structures. The extra electrons fill the bands of C36@(8,8) with the optimum interwall spacing almost in a rigid-band manner.

[1]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[2]  David E. Luzzi,et al.  Carbon cage structures in single wall carbon nanotubes: a new class of materials , 2000 .

[3]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[4]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[5]  S. Du,et al.  Electronic properties of one-dimensional C36 polymers , 2002 .

[6]  S. H. Vosko,et al.  Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .

[7]  P. Fowler,et al.  Stabilisation of pentagon adjacencies in the lower fullerenes by functionalisation , 2001 .

[8]  X. Ke,et al.  Carbon-atom chain formation in the core of nanotubes , 2000 .

[9]  A. Zettl,et al.  C36, a new carbon solid , 1998, Nature.

[10]  Jing Lu,et al.  Strongly size-dependent electronic properties inC60-encapsulated zigzag nanotubes and lower size limit of carbon nanopeapods , 2003 .

[11]  Sawada,et al.  New one-dimensional conductors: Graphitic microtubules. , 1992, Physical review letters.

[12]  M. Monthioux,et al.  Encapsulated C60 in carbon nanotubes , 1998, Nature.

[13]  Francesco Zerbetto,et al.  Mechanical Interactions in All-Carbon Peapods , 2003 .

[14]  Lawrence T. Scott,et al.  Gas-phase production and photoelectron spectroscopy of the smallest fullerene, C20 , 2000, Nature.

[15]  P. Fowler,et al.  C36, a hexavalent building block for fullerene compounds and solids , 1999 .

[16]  Mark S. Gordon,et al.  Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements , 1980 .

[17]  Investigation of the change in band structure of a carbon nanotube due to a distortion keeping the initial translational symmetry , 1997 .

[18]  D. Manolopoulos,et al.  An Atlas of Fullerenes , 1995 .

[19]  M. Monthioux.  Filling single-wall carbon nanotubes , 2002 .

[20]  S. Okada,et al.  Energetics and electronic structures of encapsulated C60 in a carbon nanotube. , 2001, Physical review letters.

[21]  Malcolm L. H. Green,et al.  The size distribution, imaging and obstructing properties of C60 and higher fullerenes formed within arc-grown single walled carbon nanotubes , 2000 .

[22]  Susumu Okada,et al.  Electron-state control of carbon nanotubes by space and encapsulated fullerenes , 2003 .

[23]  Susumu Okada,et al.  Energetics and electronic structures of one-dimensional fullerene chains encapsulated in zigzag nanotubes , 2003 .

[24]  A. Rochefort.  Electronic and transport properties of carbon nanotube peapods , 2003 .