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Abstract: Titanium borates show promising hydrogen storage characteristics. Structural relaxation around individual hydrogen atoms and the binding energies are studied by means of the density functional theory methods for a number of hydrogenated TiB2 , TiB and Ti2B structures. Starting with the possible symmetric hydrogen sites a random structure searching has been performed, in addition to locate all energetically stable adsorption sites. It is shown that for the three bulk compounds considered, the lowest binding energies are obtained for TiB2 (in the 0.3–1.8 eV range), the largest for Ti2B (in the 3.9–4.7 eV range), while for TiB they are intermediate (in the 2.8–3.5 eV range). Calculations performed on hydrogenated Ti2B result in two energetically stable sites for two different starting environments, suggesting a possible soft mode solution. [Copyright &y& Elsevier]

Abstract: Charge density wave (CDW) ordering in the prototypical low-dimensional compound NbSe3 is reconsidered. It is shown that the model with two incommensurate modulations, and , localized on type-III and type-I bi-capped trigonal prismatic columns, does not explain details, revealed by various microscopic methods. An alternative explanation, based on the existence of modulated layered nano-domains below both CDW onset temperatures, is suggested. It accounts for the presence of the modulation in the STM images recorded above the CDW transition and for the absence of satellites in the corresponding diffraction patterns. The long periodic modulation, detected by LT STM, is attributed to a beating between the two CDWs, centered on adjacent columns of the same type. Such pairs of alternatively modulated columns represent the basic modulation units, ordered into nano-domains. [ABSTRACT FROM AUTHOR]