Computer calculation of the vibrational spectrum of nanoparticles

Interfullerene Interaction and Properties of Fullerites

“…1-3, 6, and 7 lead one to conclude that, at nc ≤ 15-20, the crystals of C nc fullerites are unstable. This agrees with the inference made in [14] on the basis of geometric approach. Jones and Seifert [38] indicate that stable configurations of C 3 and C 6 clusters are provided by linear chains or rings.…”

“…However, at nc ≤ 29, we have a ≤ 4, which is indicative of a possible transition to the covalent pattern of molecular bond [9]. This conclusion was also made in [14] for scp-C 24 fullerite. One can see in Fig.…”

“…Table 1. Data of different researchers used to construct dependences (2) for C nc fullerites with cubic lattice 1 Fullerite has not yet been produced, but its preparation is predicted [13,14].…”

“…The volume and density at triple points were calculated by formulas (13) for both the solid (sol) and liquid (liq) phases. Because C 24 fullerite has an scp-lattice [14], no parameters of the triple point were determined for it. Also given in Table 4 are theoretical estimates made in [19,[40][41][42] for C 60 and C 70 .…”

“…Here, c is the distance between the centers of nearest molecules in the lattice; L is the sublimation energy of crystal; γ is the Gr neisen parameter; B is the isothermal bulk modulus; N A is the Avogadro number; k n and k p denote the coordination number and the packing factor of the crystal structure, respectively; the subscript 00 indicates that the quantity is determined at zero values of pressure P and temperature T. Table 1 gives the available literature data [5,[12][13][14][15][16][17][18] about the values of L 00 , r 0 (or c 00 ), γ 00 , and B 00 for different fullerites with cubic structure. All of these parameters were found to increase with increasing nc, i.e., the number of carbon atoms per molecule of C nc fullerene, as is described by the relations , ,…”