Nanomaterials

During the last decades tremendous progress has been made in creating novel materials with designed properties and functions based on the unique properties of nanoscale building blocks. The large surface to volume ratios of such systems with sizes in the nanometer range, occupying a middle ground between the macroscopic and the molecular scale, lead to features that can dramatically differ from those of the corresponding bulk materials. For instance, the melting temperatures, band gaps and radiative rates of semiconductor nanocrystals depend sensitively on system size, making these objects interesting for a variety of technological applications ranging from photovoltaics to electronics and biomedicine. In our group, we use molecular dynamics and Monte Carlo simulations combined with enhanced sampling methods to study the properties of a variety of nanomaterials. Our investigations range from pressure induced structural transition in semiconductor nanocrystals and water conduction through carbon nanotube to the irradiate graphene layers and cation exchange.

^{M. Burian, C. Karner, M. Yarema, W. Heiss, H. Amenitsch, C. Dellago, and R. T. Lechner, "Shape induced orientation phase within 3D nanocrystal solids", Adv. Mat. 30, 1802078 (2018).
L. Frechette,  C. Dellago, P. L. Geissler, “Consequences of lattice mismatch for phase equilibrium in heterostructured solids”, Phys. Rev. Lett. 123, 135701 (2019).
C. Karner, C. Dellago, and E. Bianchi, “Design of patchy rhombi: from close-packed tilings to open lattices”, Nano Lett. 19, 7806 (2019).}