Article Abstract:
The theoretical anisotropy of the work functions and surface energies La[B.sub.6] are reported from ab initio calculations on the (001), (011), (111), (112), and (012) surfaces of lanthanum hexaboride, including the different surface terminations and structural relaxations. Results indicate that lanthanum hexaboride crystallizes in a decidedly different structure, and as a consequence, either a La surface (001) or a boron surface (111) is most stable, depending on chemical potential.
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Article Abstract:
The density functional tight-binding calculations were employed to determine the configuration, energetics, and charge distribution of substitutional boron in model nanocrystalline diamond films as well as bucky-diamond and nanodiamond particles. The results predict that it is energetically preferable for boron to be positioned just beneath the surface of nanodiamond and bucky-diamond and within the grain boundaries of thin films.
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Article Abstract:
An electron-transfer mechanism for the trigger that gives rise to a fluorescent biosensor triggered by boronic ester formation of a range of structures in neutral, cationic, and anionic forms is studied by density functional theory (DFT) calculations. It is seen that the driving force for electron transfer is not significantly reduced in a phenylboronate ester (OTMA-PBE or OTMA-PBA) relative to a boronic acid (OTMA-PBA).
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