Single-walled carbon nanotubes reaction energies

Kobayashi investigated a self-assembled boronic ester cavitand capsule for photochemical reaction of 2,6-diacetoxyanthracene. Tsuda found a self-assembled helical anthracene nanofiber in a vortex. Chou examined rotational behaviors and fluorescence energy transfer of N-l- and N-2-anthryl succinimide derivatives. " Reversible photoinduced twisting of molecular crystal microribbons via [4 - - 4] photocycloaddition of 9-anthra-cenecarboxylic acid. Reversible single walled carbon nanotubes of 1,3-bis(9-anthracenylmethyl)imidazolium chloride was examined as a functionalized anthracene salts.Karatsu reported the intramolecular photodimerization of 9-substituted anthracene derivatives (253) tethered by oligosilanes giving [4 + 4] and [2 - - 4]cycloadducts (254), (255), and (256). ... 

The favourable scaling of DMC with the system size makes accurate calculations with many electrons possible. Examples are calculations on a model of the silicon (100) surface (Si2iH2o) by Healy et al. The same authors investigated the H2 dissociation on a silicon (001) surface with silicon models up to Si2vH24. They calculated adsorption, reaction, and desorption energies for different mechanisms. Cicero et al. calculated the adhesion of O2 on single-walled carbon nanotubes with QMC. ... 

The variation of reaction energies at the B3LYP/6-31G(d) level for the chemisorption of one and two hydrogen atoms on the external surface of (3,3), (4,4), (5,5), and (6,6) armchair single-walled carbon nanotubes (SWCNTs) (Reprinted with permission from ref. Dinadayalane et al. (2007b). Copyright 2007 American Chemical Society)... 

Kane, C. L., Mele, E. J. (1997). Size, shape, and low energy electronic structure of carbon nanotubes. Physical Review Letters, 78(10), 1932-1935. Kataura, H., Kumazawa, Y., Maniwa, Y, Umezu, I., Suzuki, S., Ohtsuka, Y, Achiba, Y. (1999). Optical properties of single-wall carbon nanotubes. Synthetic Metals, 103, 2555-2558. Khabashesku, V., Billups, W, Margrave, J. (2002). Fluorination of single-wall carbon nanotubes and subsequent derivatization reactions. Accounts of Chemical Research, 35,1087-1095. Kim, Y, Choi, J., Chang, K., Tomanek, D. (2003). Defective fullerenes and nanotubes as molecular magnets An ab initio study. Physical Review B, 68,125420. 

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