Formation of Di-sigma bond in benzene chemisorption on Si(111)-7x7

Article Abstract:

The chemisorption of benzene on Si(111)-7x7 was investigated using high-resolution electron energy loss (HREEL) spectroscopy and thermal desorption spectroscopy. Both physisorption and chemisorption of benzene occur at 110 K. The chemisorbed benzene desorbs molecularly at 349 and 363 K, possibly attributed to benzene desorption from faulted and unfaulted sides of the unit cell, respectively. HREEL results show the presence of both sp(super 2) and sp(super 3) carbon atoms in chemisorbed benzene as well as the formation of C-Si bond. These affirm the di-sigma bonding of benzene to two adjacent adatom and rest atom on Si(111)-7x7, producing a 1,4-cyclohexadiene-like structure.

Benzene, Surface chemistry, Silicon

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Electronic structure study of CO adsorption on the Fe(001) surface

Article Abstract:

Ab initio density functional methods are employed to study the adsorption of CO on the Fe(001) surface. CO adsorption study of three different surface locations exhibit that the energetically preferred site for CO adsorption corresponds to the 4-fold hollow site (alpha 3) followed by binding to the on-top (alpha 1) and 2-fold (alpha 2) positions.

Science & research, Iron compounds, Density functionals, Density functional theory, Electron configuration, Chemical properties

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Structure-property relationships in the nonlinear optical crystal KTiOPO4 investigated using NMR and ab initio DFT calculations

Article Abstract:

Investigation regarding the covalent/ionic character of the titanium atoms (OT) and oxygen atoms (OP) is done using the NMR study. The oxygen atoms in the anomalously short bonds to the titanium atoms have a considerably more ionic environment than the oxygen atoms that are involved in bridging TiO6 octahedra and PO4 tetrahedra.

Oxygen, Industrial Gas Manufacturing, Industrial gases, Analysis, Nuclear magnetic resonance, Titanium, Atomic properties

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