Dehydrogenation versus deprotonation of disaccharide molecules in vacuum: a thorough theoretical investigation.

Dehydrogenation and deprotonation of sucrose and trehalose molecules in vacuum is theoretically studied by using calculations in the framework of the density functional theory. The differences in the structural, electronic, energetic and vibrational properties of dehydrogenated and deprotonated molecules are discussed, depending on the site from which the hydrogen atom or the proton has been removed. The dehydrogenated molecules are found to be stable, regardless of which hydrogen atom is removed.

Electron, phonon and thermoelectric properties of CuPS crystal calculated at DFT level.

The promising class of the environment-friendly thermoelectrics is the copper-based argyrodite-type ion-conducting crystals exhibiting just extraordinary low thermal conductivity below the glass limit associated with the molten copper sublattice leading to a softening of phonon modes. To explain why the argyrodite structure containing copper ions favors the low thermal conductivity, we have utilized the ab initio calculations of the electron, phonon, and thermoelectric properties of CuPS crystal in the framework of the density functional and Boltzmann transport theories. To obtain the reliable thermoelectric properties of CuPS, we take into account the dependence of the electron effective mass m on the redundant carrier concentration n.

Polymorphism in carbohydrate self-assembly at surfaces: STM imaging and theoretical modelling of trehalose on Cu(100).

Saccharides, also commonly known as carbohydrates, are ubiquitous biomolecules, but little is known about their interaction with surfaces. Soft-landing electrospray ion beam deposition in conjunction with high-resolution imaging by scanning tunneling microscopy now provides access to the molecular details of the surface assembly of this important class of bio-molecules. Among carbohydrates, the disaccharide trehalose is outstanding as it enables strong anhydrobiotic effects in biosystems.

Carbohydrate Self-Assembly at Surfaces: STM Imaging of Sucrose Conformation and Ordering on Cu(100).

Saccharides are ubiquitous biomolecules, but little is known about their interaction with, and assembly at, surfaces. By combining preparative mass spectrometry with scanning tunneling microscopy, we have been able to address the conformation and self-assembly of the disaccharide sucrose on a Cu(100) surface with subunit-level imaging. By employing a multistage modeling approach in combination with the experimental data, we can rationalize the conformation on the surface as well as the interactions between the sucrose molecules, thereby yielding models of the observed self-assembled patterns on the surface.

Electronic and transport properties of LiCoO2.

Using first principles density functional theory (DFT), the electronic and magnetic properties as well as the Li-ion migration in LiCoO2 have been studied with a gradient corrected functional. The magnetic properties were also investigated in addition using a gradient corrected functional in combination with an on-site repulsion U and a hybrid functional. We find LiCoO2 to be non-magnetic under ambient conditions.