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The molecular and electronic structure, as well as the electronic absorption spectrum of Tc2(O2CCH3)2Cl4 were studied by multiconfigurational quantum chemical methods. The computed ground state geometry is in excellent agreement with the experimental structure determined by single crystal X-ray diffraction (SCXRD). The total bond order (i.e., 3.20) is consistent with the presence of a moderately strong quadruple Tc–Tc bond and is the largest bond order reported so far for a multiple Tc–Tc bonded complex. Effective bond order analysis indicates stronger p and d bonds for Tc2(O2CCH3)2Cl4 (i.e., 1.71 for p and 0.59 for d) than for Tc2Cl8 2� (i.e., 1.68 for p and 0.47 for d). The electronic absorption spectrum was recorded in

The atomic structure of a well-ordered silica film grown on a Mo(112) single crystal substrate is discussed in detail using the experimental and theoretical results available to date. New photoelec ...

We have observed formation of one-dimensional silica structures of 0.5 nm in width on Mo(112) single crystal surface. Combination of high-resolution scanning tunneling microscopy, photoelectron and infrared spectroscopy, and density functional theory provides strong evidence for formation of paired rows of corner sharing [SiO4] tetrahedra chemisorbed on a metal substrate. (c) 2006 Elsevier B.V. All rights reserved.

The stability of ordered one- and two-dimensional silica structures formed on a Mo(112) surface as a function of silicon coverage and oxygen pressure (phase diagram) is derived from density functio ...