Hindered rotation of H2 adsorbed interstitially in nanotube bundles
نویسندگان
چکیده
منابع مشابه
Hindered rotation in ion-neutral molecular complexes: The n1 vibration of H2–HCO
Infrared spectra of the mass selected ionic complexes H2–HCO 1 and D2–DCO 1 have been recorded in the vicinity of their n1 vibrations ~H2 /D2 stretch! by means of photofragmentation spectroscopy. The anomalous rotational constants obtained by fitting the observed line positions to a semirigid Watson A-type Hamiltonian reflect the appreciable zero-point excursions of the H2 /D2 molecule. Barrier...
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Grand canonical Monte Carlo simulations have been performed to determine the adsorption behavior of Ar and Kr atoms on the exterior surface of a rope (bundle) consisting of many carbon nanotubes. The computed adsorption isotherms reveal phase transitions associated with the successive creation of quasi-one dimensional lines of atoms near and parallel to the intersection of two adjacent nanotubes.
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The existence of a rotational barrier of ca. 3 kcalmol 1 around the C C single bond in ethane has been known since the early studies of Ebert, Wagner, Eucken and Weigert and Pitzer done in the 1930s. Even the simplest ab initio methods are able to reproduce this fundamental result. However, the physical origin of this hindered rotation is still under controversy in the literature. There are two...
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We have investigated the physisorption states of H2 on Ag(111) surfaces. To clarify the accurate adsorption properties of H2 on Ag(111), we performed first-principles calculations based on spin-polarized density functional theory (DFT) with the semiempirical DFT-D2 method and the newly-developed exchange functional with the non-local correlation functional vdW-DF2 (rev-vdW-DF2). We constructed ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2002
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1424290