Localized Soft Vibrational Modes and Coherent Structural Phase Transformations in Rutile TiO2 Nanoparticles under Negative Pressure

Much of the interest in nanomaterials derives from their size-dependent structural and functional properties, including their behavior under pressure. To exploit the relationship between size and behavior under pressure, and thus tailor the properties of functional nanoparticles, a precise understanding of their interplay is crucial. Of particular interest is understanding what determines the critical size at which bulk-like properties emerge. In this paper, TYC researchers study the effect of size on the vibrational modes and frequencies of nanoparticles, by applying a newly-developed, robust and efficient first-principles-based method. 

Authors: Kang Wang, Carla Molteni, and Peter D. Haynes