+ Site Statistics
+ Search Articles
+ PDF Full Text Service
How our service works
Request PDF Full Text
+ Follow Us
Follow on Facebook
Follow on Twitter
Follow on LinkedIn
+ Subscribe to Site Feeds
Most Shared
PDF Full Text
+ Translate
+ Recently Requested

Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface

Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface

Molecules 24(3)

The aggregation of Au atoms onto a Au dimer (Au₂) on a MgO (001) surface was calculated by restricted (spin-un-polarized) and unrestricted (spin-polarized) density functional theory calculations with a plane-wave basis and the approximate spin projection (AP) method. The unrestricted calculations included spin contamination errors of 0.0⁻0.1 eV, and the errors were removed using the AP method. The potential energy curves for the aggregation reaction estimated by the restricted and unrestricted calculations were different owing to the estimation of the open-shell structure by the unrestricted calculations. These results show the importance of the open-shell structure and correction of the spin contamination error for the calculation of small-cluster-aggregations and molecule dimerization on surfaces.

Please choose payment method:

(PDF emailed within 0-6 h: $19.90)

Accession: 066446273

Download citation: RISBibTeXText

PMID: 30704148

DOI: 10.3390/molecules24030505

Related references

Rapid Surface-Wave Dispersion and Plane-Wave Reflection Analyses of Planar Corrugated Surfaces by Asymptotic Corrugations Boundary Conditions Even for Oblique Azimuth Planes. IEEE Transactions on Antennas and Propagation 61(5): 2695-2707, 2013

Why spin contamination is a major problem in the calculation of spin-spin coupling in triplet biradicals. Physical Chemistry Chemical Physics 15(39): 16426-7, 2013

Modeling bulk and surface Pt using the "Gaussian and plane wave" density functional theory formalism: validation and comparison to k-point plane wave calculations. Journal of Chemical Physics 129(23): 234703, 2008

The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. Part I. A single Cu atom on the polar surfaces of ZnO. Physical Chemistry Chemical Physics 11(47): 11196-11206, 2009

Observation of atom wave phase shifts induced by van der Waals atom-surface interactions. Physical Review Letters 95(13): 133201, 2005

Full-Wave Analysis of Periodic Dielectric Frequency-Selective Surfaces Under Plane Wave Excitation. IEEE Transactions on Antennas and Propagation 60(6): 2760-2769, 2012

Errors of kinematic-wave and diffusion-wave approximations for space-independent flows on infiltrating surfaces. Hydrological Processes 10(7): 955-969, 1996

On the Failure of Plane Wave Theory to Predict the Reflection of a Narrow Ultrasonic Beam from a Plane Surface. Journal of the Acoustical Society of America 24(1): 118-118, 1952

Giant out-of-plane spin component and the asymmetry of spin polarization in surface Rashba states of bismuth thin film. Physical Review Letters 106(16): 166401, 2011

Spin-polarized metastable-atom deexcitation spectroscopy: A new probe of the dynamics of metastable-atom-surface interactions. Physical Review. B, Condensed Matter 39(8): 5488-5491, 1989

Analytical calculation of atom ejection from the Ni 111, Ni 1, and Au 1 surfaces in frames of a three-dimensional model. 2011

Spin dependence in He(2(3)S) metastable-atom deexcitation at magnetized Fe(110) and O/Fe(110) surfaces. Physical Review. B, Condensed Matter 45(7): 3674-3679, 1992

Plane wave packet formulation of atom-plus-diatom quantum reactive scattering. Journal of Chemical Physics 121(3): 1175-1186, 2004

Density-functional calculation of the dynamic image plane at a metal surface: Reference-plane position of He- and H2-metal van der Waals interaction. Physical Review. B, Condensed Matter 33(10): 7249-7251, 1986

He atom scattering from ZnO surfaces: calculation of diffraction peak intensities using the close-coupling approach. Journal of Physics. Condensed Matter 22(30): 304011, 2011