2 resultados para Stabilities and changes

em Digital Commons - Michigan Tech


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Graphene is one of the most important materials. In this research, the structures and properties of graphene nano disks (GND) with a concentric shape were investigated by Density Functional Theory (DFT) calculations, in which the most effective DFT methods - B3lyp and Pw91pw91 were employed. It was found that there are two types of edges - Zigzag and Armchair in concentric graphene nano disks (GND). The bond length between armchair-edge carbons is much shorter than that between zigzag-edge carbons. For C24 GND that consists of 24 carbon atoms, only armchair edge with 12 atoms is formed. For a GND larger than the C24 GND, both armchair and zigzag edges co-exist. Furthermore, when the number of carbon atoms in armchair-edge are always 12, the number of zigzag-edge atoms increases with increasing the size of a GND. In addition, the stability of a GND is enhanced with increasing its size, because the ratio of edge-atoms to non-edge-atoms decreases. The size effect of a graphene nano disk on its HOMO-LUMO energy gap was evaluated. C6 and C24 GNDs possess HOMO-LUMO gaps of 1.7 and 2.1eV, respectively, indicating that they are semi-conductors. In contrast, C54 and C96 GNDs are organic metals, because their HOMO-LUMO gaps are as low as 0.3 eV. The effect of doping foreign atoms to the edges of GNDs on their structures, stabilities, and HOMO-LUMO energy gaps were also examined. When foreign atoms are attached to the edge of a GND, the original unsaturated carbon atoms become saturated. As a result, both of the C-C bonds lengths and the stability of a GND increase. Furthermore, the doping effect on the HOMO-LUMO energy gap is dependent on the type of doped atoms. The doping H, F, or OH into the edge of a GND increases its HOMO-LUMO energy gap. In contrast, a Li-doped GND has a lower HOMO-LUMO energy gap than that without doping. Therefore, Li-doping can increase the electrical conductance of a GND, whereas H, F, or OH-doping decreases its conductance.

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The purpose of this study is to examine the importance of the wild edible weed tasba (Senna obtusifolia) in Sanguéré Paul, Cameroon by examining how households use and manage the plant. This study found that local management of tasba is minimal compared to other traditional vegetables. Tasba was collected most frequently from en brousse or the communal, fallowed land which is often too degraded for traditional field crops to grow. Women subsistence farmers were closely involved with tasba as they are the ones responsible for food production within the family. Socioeconomic differences between women affects how they manage tasba and other vegetables to form a livelihood strategy to achieve food security within the family. Modifications and changes in management and use of tasba are influenced by time, proximity and income based on her perspective, preferences and resources available. Overall, tasba is an integral part of the traditional food system in Sanguéré Paul, and can play a role in the uncertain ecological and social setting of northern Cameroon.