Ab initio calculations of a new type of tubular carbon molecule based on multi-layered cyclic C6 structures

Thermal stability of hexaprismane C12H12 and octaprismane C16H16

“…The same can be said about cer tain "higher" polyprismanes (for example, [4,3] , [4,4] , [4,5] , and [4,6]prismanes): their geometric characteristics were also calculated using ab initio pro cedures [6], and even hypothetical methods of the syn thesis were proposed for [3,4] and [4,4]prismanes [1]. In addition, structural characteristics and elec tronic properties of [n, 6]prismanes with n = 2-16 are currently actively studied in terms of the density func tional theory (DFT) [7,8].…”

Multilayer cyclicC6structures intercalated with metal atoms

“…This is confirmed by additional calculations based on the Becke three-parameter Lee-Yang-Parr hybrid functional (B3LYP) 6-311G method that show that the energy difference between these two configurations is ≈0.41 eV [15]. Although the geometry of cyclic C 6 is similar to that of the benzene molecule, the orbital structure differs substantially between the two molecules [15]. In benzene, delocalized electrons are located in aromatic rings on each side of the molecular plane, whereas in cyclic C 6 the highest occupied molecular orbital (HOMO) is localized to the plane of the molecule The differences between orbital distributions in benzene and in cyclic C 6 makes it possible for cyclic C 6 to form metal-sandwich compounds that would be unstable in systems based on benzene [17].…”

“…These show that there are two isomers of cyclic C 6 , one in which the ground state has D 3h symmetry and another at slightly higher energy with D 6h symmetry. This is confirmed by additional calculations based on the Becke three-parameter Lee-Yang-Parr hybrid functional (B3LYP) 6-311G method that show that the energy difference between these two configurations is ≈0.41 eV [15]. Although the geometry of cyclic C 6 is similar to that of the benzene molecule, the orbital structure differs substantially between the two molecules [15].…”

“…First-principles calculations of the geometry and properties of cyclic C 6 have been reported in many papers [1][2][3][4][5][6][7][8][9][10][15][16][17] over the past 20 years. There have also been a number of experimental studies of the spectra of C 6 molecules in matrices [11][12][13][14].…”

Orientation effect on the electronic transport properties of C6 cluster

“…The results demonstrate that the cyclic ring shows metallic conductance and the charge transfer between the molecule and the electrodes makes much difference. In 2010 and 2011, Kuzmin and Duley [21,22] proposed a new type of long tubular carbon molecule [21] made up of stacked layers of cyclic C 6 , and another type of tubular molecules [22] multilayer cyclic C 6 structures intercalated with metal atoms. Their DFT calculations show that both two molecules have high structural stability and high conductivity and are promising for use in nanoelectronic applications.…”