Interactions between passivated nanoparticles in solutions: Beyond the continuum model
We apply the integral equation theory to study the solvent-induced potential of mean force between two passivated nanoparticles in dilute solution. This approach explicitly accounts for the molecular ...
We apply the integral equation theory to study the solvent-induced potential of mean force between two passivated nanoparticles in dilute solution. This approach explicitly accounts for the molecular ...
Resonant Raman scattering by breathing modes of metal nanoparticles
Low-frequency Raman scattering experiments have been performed on metal nanoparticles embedded in two different thermally treated matrices. In addition to the well-known Raman scattering by the nanopa...
Low-frequency Raman scattering experiments have been performed on metal nanoparticles embedded in two different thermally treated matrices. In addition to the well-known Raman scattering by the nanopa...
An energy functional for surfaces
J. Chem. Phys. 115, 3441 (2001); doi:10.1063/1.1396649
Issue Date: 22 August 2001
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We propose a simple way of correcting general gradient and local density approximation surface energies for errors of these approximations intrinsic to surfaces by the appropriate use of reference systems with an exponential surface potential veff(z)![[proportional]](http://scitation.aip.org/stockgif2/prop.gif)
e(z/a). A test of this approach applied to general gradient and local density approximation surface exchange energies for half jellium systems removes most of the surface-intrinsic errors and yields excellent results. We suggest that the same procedure would also be successful for surface correlation effects. We conclude with some general remarks about future directions of density functional theory. ©2001 American Institute of Physics.
e(z/a). A test of this approach applied to general gradient and local density approximation surface exchange energies for half jellium systems removes most of the surface-intrinsic errors and yields excellent results. We suggest that the same procedure would also be successful for surface correlation effects. We conclude with some general remarks about future directions of density functional theory. ©2001 American Institute of Physics.
| History: | Received 18 April 2001; accepted 2 July 2001 |
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http://link.aip.org/link/?JCPSA6/115/3441/1 |
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KEYWORDS and PACS
- 71.10.Ca
Electronic structure of bulk materials Theories and models of many-electron systems Electron gas, Fermi gas - 68.03.Cd
Surfaces and interfaces; thin films and low-dimensional systems (structure and nonelectronic properties) Gas-liquid and vacuum-liquid interfaces Surface tension and related phenomena - 71.15.Mb
Electronic structure of bulk materials Methods of electronic structure calculations Density functional theory, local density approximation, gradient and other corrections - YEAR: 2001
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0021-9606 (print)
1089-7690 (online)
AIP
REFERENCES (10)
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