Crystal Structures and Electronic Properties of Haloform-Intercalated C60

Using density functional methods we calculated structural and electronic properties of bulk chloroform and bromoform intercalated C60, C60 2CHX3 (X=Cl,Br). Both compounds are narrow band insulator materials with a gap between valence and conduction bands larger than 1 eV. The calculated widths of the valence and conduction bands are 0.4-0.6 eV and 0.3-0.4 eV, respectively. The orbitals of the haloform molecules overlap with the $\pi$ orbitals of the fullerene molecules and the p-type orbitals of halogen atoms significantly contribute to the valence and conduction bands of C60 2CHX3. Charging with electrons and holes turns the systems to metals. Contrary to expectation, 10 to 20 % of the charge is on the haloform molecules and is thus not completely localized on the fullerene molecules. Calculations on different crystal structures of C60 2CHCl3 and C60 2CHBr3 revealed that the density of states at the Fermi energy are sensitive to the orientation of the haloform and C60 molecules. At a charging of three holes, which corresponds to the superconducting phase of pure C60 and C60 2CHX3, the calculated density of states (DOS) at the Fermi energy increases in the sequence DOS(C60) < DOS(C60 2CHCl3) < DOS(C60 2CHBr3).Comment: 11 pages, 7 figures, 4 table

Anomalous scaling and Lee-Yang zeroes in Self-Organized Criticality

We show that the generating functions of avalanche observables in SOC models exhibits a Lee-Yang phenomenon. This establishes a new link between the classical theory of critical phenomena and SOC. A scaling theory of the Lee-Yang zeroes is proposed including finite sampling effects.Comment: 33 pages, 19 figures, submitte

Tip-functionalized carbon nanotubes under electric fields

We investigated the electronic structures of chemically modified carbon nanotube tips under electric fields using density functional calculations. Hydrogen, oxygen, and hydroxyl group-terminated nanotubes have been considered as field emitters or probe tips. In the case of the open-ended tubes, the field emission originates primarily from the dangling-bond states localized at the edge, whereas the pentagonal defects are the main source of the field emission in the capped tubes. The open-ended nanotube with a zigzag edge is an efficient field emitter because of the localized electronic states around the Fermi level and the atomic alignment of carbon-carbon bonds along with external electric fields. Tip functionalization alters the local density of states as well as the chemical selectivity of nanotubes in various ways. The correlations between atomic geometries of chemically functionalized tips and their electronic structures are further discussed. We propose that a hydrogen-terminated tube would be a promising probe tip for selective chemical imaging.open252

Influence of localized thermal effects on the reconstitution kinetics of lactose-coated whole milk powder

Reconstitution of dairy powders is strongly influenced by the presence and physical state of fat on the particle surface. The present study investigates the effect of a micronized lactose coating on the physical state of the fat and the reconstitution kinetics of whole milk powder at four different temperatures (4/21/40/60 °C) and two stirring rates (400/800 rpm). For this purpose, two types of micronized lactose were used as coating materials: crystalline and amorphous. At 4 °C and 21 °C, the coated powders sink and are reconstituted faster than pure whole milk powder, regardless of the stirring rate applied. At 40/60 °C and 400 rpm, although the amorphous micronized lactose coating leads to a significant decrease in the reconstitution time, the crystalline coating has the opposite effect (or no effect). This discrepancy is related to the large differences in terms of dissolution enthalpy between the two micronized lactose physical states. It is posited that the dissolution of the coating material causes a temperature shift at the powder-water interface which could hamper the complete melting of surface fat and influence its viscosity, thereby affecting wetting and sinking. These differences are overcome at a high stirring rate (800 rpm) or if agglomerated whole milk powder is used as the host material

Particle surface design for enhanced reconstitution of fat-based food powders

Spray-dried milk powders are characterized by an underrepresentation of hydrophilic compounds on the particle surface compared to the bulk, which renders reconstitution unfavourable. To overcome this issue, in the present study we instigated the coating of whole milk powder with two types of micronized lactose: crystalline and amorphous. We demonstrate that deposition of micronized lactose on the surface of whole milk powder leads to an increase in the reconstitution rate at 21 °C, correlated with a decrease in the apparent contact angle of the material. We also show that the physical solid state of micronized lactose is an important factor influencing the reconstitution performance of coated whole milk powder; If micronized lactose is amorphous, increasing the coating concentration beyond a certain point has little or no further effect on the reconstitution kinetics, which could be explained by viscosity build-up effects that hamper capillary penetration and sinking