Comprehensive study of sodium, copper, and silver clusters over a wide range of sizes 2
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The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2N75. A remarkable simi...
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First-principles study of methane dehydrogenation on a bimetallic Cu/Ni(111) surface
We present density-functional theory calculations of the dehydrogenation of methane and CHx (x=1–3) on a Cu/Ni(111) surface, where Cu atoms are substituted on the Ni surface at a coverage of mo...
We present density-functional theory calculations of the dehydrogenation of methane and CHx (x=1–3) on a Cu/Ni(111) surface, where Cu atoms are substituted on the Ni surface at a coverage of mo...
The isotropic-nematic interface with an oblique anchoring condition
J. Chem. Phys. 131, 174701 (2009); doi:10.1063/1.3253702
Published 2 November 2009
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We present numerical and analytic results for uniaxial and biaxial orders at the isotropic-nematic interface within Ginzburg–Landau–de Gennes theory. We study the case where an oblique anchoring condition is imposed asymptotically on the nematic side of the interface, reproducing results of previous work when this condition reduces to planar or homeotropic anchoring. We construct physically motivated and computationally flexible variational profiles for uniaxial and biaxial orders, comparing our variational results to numerical results obtained from a minimization of the Ginzburg–Landau–de Gennes free energy. While spatial variations of the scalar uniaxial and biaxial order parameters are confined to the neighborhood of the interface, nematic elasticity requires that the director orientation interpolate linearly between either planar or homeotropic anchoring at the location of the interface and the imposed boundary condition at infinity. The selection of planar or homeotropic anchoring at the interface is governed by the sign of the Ginzburg–Landau–de Gennes elastic coefficient L2. Our variational calculations are in close agreement with our numerics and agree qualitatively with results from density functional theory and molecular simulations.
©2009 American Institute of Physics
| History: | Received 19 August 2009; accepted 1 October 2009; published 2 November 2009 |
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http://link.aip.org/link/?JCPSA6/131/174701/1 |
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0021-9606 (print)
1089-7690 (online)
AIP
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