Two new types of molecular/electronic fullerene nanostructures are considered: 1) highly stable hydrated clusters (I h symmetry group) and microcrystals (T h symmetry group) of fullerene C 60 in water solution and 2) the single-walled carbon nanotube from C 60 fullerenes. The vibrational spectra of these fullerene nanostructures are calculated using the molecular dynamics approach. The electronic properties of a single-walled fullerene nanotube are investigated using the tight-binding method. The obtained theoretical results were compared with available experimental data.Fullerenes are widely investigated currently and have potential for various technical applications [1]. In particular, for biomedical testing, water-soluble forms of fullerenes are undoubtedly of great interest. Poor solubility in water of fullerenes and their derivatives limits biological and medical studies, even though there were reports on successfully prepared micro-and macro-colloidal particle solutions in organic solvents or in water [2][3][4][5][6][7]. In particular, G.V. Andrievsky with collaborators [5][6][7] has recently proposed a method for obtaining molecular-colloidal dispersions of fullerenes in water without any stabilizers and this resulted in the generation of solutions with fullerene aggregate sizes from several nanometers to 200 nm. These aggregates have been consisted of more small spherical particles with diameter approximately 2−3 nm containing 4−13 molecules of C 60 [6]. The fullerene water solutions (FWS), being molecular-colloidal systems, were found to be stable for more than 12 months at ambient conditions. At present time, the highest concentration of C 60 achieved in the FWS is ∼ 1.4 g/l [5][6][7]. It should be noted that the formation of similar fullerene C 60 structures in different organic solvents was not observed [2][3][4] showing an important influence of water on their formation and existence [5][6][7].The discovery of single-walled carbon nanotubes [8,9] have provided the opportunity to study their mechanical, optical and electronic properties [10,11]. Specifically, their electronic characteristics are predicted to vary depending upon the nanotube symmetry and diameter, thus giving either metallic or semiconducting behaviour [1]. It is very important for the creation of novel materials for nanoengineering.The geometric structure of possible fullerene aggregates in water was studied in detail in paper [12]. The present paper is devoted to the calculation of the vibrational spectrum of fullerene aggregates in water solution and the structure of a single-walled fullerene nanotube (SWFN), as well as its electronic and optical properties. The obtained theoretical results were compared with available experimental data [13-15].
Study of Vibrational Spectrum of Fullerene Aggregates C 60 in WaterUsing the atom-atom potential method, the dense-packing and symmetry principles we have calculated the structure of fullerene aggregates C 60 in water solution [12]. The main results obtained were as follows: a) the spherica...