Ab initio and work function and surface energy anisotropy of La[B.sub.6]
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
Substitutional boron in nanodiamond, bucky-diamond, and nanocrystalline diamond grain boundaries
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
Study of the mechanism of electron-transfer quenching by boron-nitrogen adducts in fluorescent sensors
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).
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: The nature and absolute hydration free energy of the solvated electron in water. Chromogenic and neurotoxic effects of an aliphatic gamma-diketone: computational insights into the molecular structures and mechanism
- Abstracts: On the steady-state assumption and its application to the rotating disk voltammetry of adsorbed enzymes. Rates of catalyzed processes in enzymes and other cooperative media
- Abstracts: X-ray absorption spectromicroscopy study of UV-photoinduced surface modification and anisotropy in polyimide films
- Abstracts: CO adsorption on Pd nanoparticles: density functional and vibrational spectroscopy studies. High-pressure studies of CO adsorption on Pd(111) by X-ray photoelectron spectroscopy and sum-frequency generation
- Abstracts: X-ray absorption microscopy of bacterial surface protein layers: x-ray damage. Oriented assembly of purple membrane on solid support, mediated by molecular recognition