We review the principles of formation, physical properties, and current or envisaged applications for a wide range of carbon allotropic forms. We discuss experimental and theoretical advances relating to staple zero-, one-, and two-dimensional carbon structures, such as fullerenes, carbon nanotubes, and graphene. In addition we emphasize research on emerging carbon allotropes (carbon nanoscrolls, funnels, etc) that result from combining or deforming allotropic forms with well-defined dimensionality. Such materials fall in-between clearly delineated dimensional categories and consequently exhibit unique characteristics that are promising for electronic, optical, and mechanical applications. We also consider other approaches to tuning properties of carbon-based materials, such as chemical functionalization, intentional introduction of structural disorder, and placement of guest atoms or molecules inside hollow structures. Finally, we discuss the properties of and experimental methods for studying zero-dimensional systems (paramagnetic nitrogen impurity atoms) in diamond matrix. The review emphasizes the interplay between the various material properties of carbon-based nanostructures and the designs for nanoscale devices that rely on synergistic combinations of these properties. For example, an electromechanical vibrator, a strain sensor, a nanodynamometer, and a nanoelectromechanical memory cell that we describe exploit both electronic and nanomechanical properties of low-dimensional carbon structures, a reed switch and a magnetic field sensor use magnetic and nanomechanical properties, a maser based on nitrogen-doped diamond uses thermal and optoelectronic properties, etc. All presented device concepts have been validated by calculations, and some have been implemented experimentally.

Molecular dynamics simulations show that a graphene nanoribbon with alternating regions which are one and three hexagons wide can transform into a hybrid 1D nanoobject with alternating double chains and...

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The atomic and band structures of the (6, 0) zigzag carbon nanotube at its axial elongation are calculated by semiempirical molecular orbital and by tight-binding methods. The ground state of the nanotube is found to have a Kekule structure with four types of bonds and difference between lengths of long and short bonds of about 0.005 nm. The structural phase transition is revealed at ≈ 9% elongation, resulting in a quinoid structure with two types of bonds. This structural phase transition is followed by the transition from a narrow gap to moderate gap semiconductor. Validity of the semiempirical PM3 method is discussed.

The ground state of the molecule consisting of 10 carbon atoms in C10(rg) "ring" conformation and the energy of its metastable C10(st) "star" conformation are reported. The reaction coordinate for the isomeric transition C10(st) → C10(rg) was calculated using density functional theory (DFT) with UB3LYP/6-31G(d,p). It was established that a 5-fold symmetry axis is conserved in this isomeric transition. The total energy of the ring isomer is by 10.33 eV (9.16 eV as zero-point energy corrected) lower than that of the star isomer. The energy barrier for the transition from the metastable star state to the ring state is 2.87 eV (3.57 eV as zero-point energy corrected). An analysis of possible chemical reactions in carbon plasma involving C10(st) and C10(rg) and leading to the formation of C20 fullerenes was performed. It was revealed that the presence of the C10(st) conformation in the reaction medium is a necessary condition for C20 fullerene formation. It was shown that the presence of hydrogen atoms in carbon plasma and UV radiation accelerate the C10(st) → C10(rg) transition and thus suppress the C20 fullerene formation.