Influence of structural Al and Si vacancies on the interaction of kaolinite basal surfaces with alkali cations: A molecular dynamics study
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.09.004
Abstract: Abstract Point defects, particularly vacancies, exist abundantly in the structure of a variety of clay minerals (e.g., kaolinite). Such defects significantly alter the physical/chemical characteristics of the minerals. Dissolution of kaolinite in an alkali medium… read more here.
Keywords: influence structural; structural vacancies; molecular dynamics; surface ... See more keywords
Size dependent content of structural vacancies within TiO nanoparticles: Quantum-chemical DFTB study
Sign Up to like & getrecommendations! Published in 2017 at "Superlattices and Microstructures"
DOI: 10.1016/j.spmi.2017.11.031
Abstract: Abstract The bulk titanium monoxide TiO – a promising thermoelectric component – contains a significant number of structural vacancies on both sublattices even at strictly stoichiometric composition. Their condition predetermines many physical properties of TiO,… read more here.
Keywords: structural vacancies; quantum chemical; chemical dftb; tio ... See more keywords