• S Yashonath

      Articles written in Journal of Chemical Sciences

    • Dependence of metal Auger intensity ratios on the effective charge on metal atoms

      S Yashonath M S Hegde

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      Metal Auger line intensity ratios were shown by Rao and others to be directly related to the occupancy of valence states. It is now shown that these intensity ratios are more generally related to the effective charge on the metal atom. The Auger intensity ratios are also directly proportional to valence band intensities of metals. Correlations of the intensity ratios with Auger parameters have also been examined.

    • Photoelectron spectroscopic studies of the adsorption of organic molecules with lone pair orbitals on transition metal surfaces

      S Yashonath P K Basu A Srinivasan M S Hedge C N R Rao

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      Ultraviolet and x-ray photoelectron spectroscopy have been employed to investigate the adsorption of methanol, ethanol, diethylether, acetaldehyde, acetone, methyl acetate and methylamine on surfaces of Fe, Ni and Cu. All these molecules adsorb molecularly at low temperatures (≤100 K). Lone pair orbitals of these molecules are stabilized on these metal surfaces (by 0·4–1·0eV) due to molecular chemisorption. The molecules generally undergo transformations as the temperature is raised to 120 K or above. The new species produced seems to depend on the metal surface. Some of the product species identified are methoxy species, formaldehyde and carbon monoxide in the case of methanol and methyl acetate, ethoxy species in the case of ethanol and 2-propanol in the case of acetone.

    • Effect of confinement in the α-cages of zeolite NaCaA on the properties of Ar13 cluster: A Monte Carlo study

      R Chitra S Yashonath

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      Monte Carlo simulations are reported for an Ar13 cluster confined to anα-cage of zeoliteA. The preferred geometry of the confined cluster is different from that of the free cluster. The cluster has a central atom only at low temperatures (below 40 K). The distribution of short-time potential energy averages can exhibit more than two peaks, unlike in the free cluster. This is attributed to the heterogeneous environment provided by the zeolite. The properties of the confined cluster seem to be dictated by a competition between the guest-guest and guest-host interactions. The value of the root-mean-squared bond length fluctuation,δ, on ‘melting’ is less than that observed for the free cluster.

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