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@article{0953-8984-10-4-017,
author = {J C Boettger and John R Smith and Uwe Birkenheuer
and Notker Rösch and S B Trickey and John R Sabin
and S Peter Apell},
title = {Extracting convergent surface formation energies
from slab calculations},
journal = {Journal of Physics: Condensed Matter},
volume = 10,
number = 4,
pages = 893,
url = {http://stacks.iop.org/0953-8984/10/i=4/a=017},
year = 1998,
abstract = {It is known that surface formation energies obtained
as differences between slab energies and an
independently determined bulk energy will diverge
linearly with the slab thickness. A recent paper by
Fiorentini and Methfessel presented `a solution to
this problem that eliminates the divergence and
leads to rapidly convergent and accurate surface
energies'. Although their work is correct, the
solution they propose is not new. In this comment,
we provide some of the historical background
neglected by Fiorentini and Methfessel.}
}
@article{0953-8984-22-26-265006,
author = {David Karhánek and Tomáš Bučko and Jürgen Hafner},
title = {A density-functional study of the adsorption of
methane-thiol on the (111) surfaces of the {N}i-group
metals: {II}. Vibrational spectroscopy},
journal = {Journal of Physics: Condensed Matter},
volume = 22,
number = 26,
pages = 265006,
url = {http://stacks.iop.org/0953-8984/22/i=26/a=265006},
year = 2010,
abstract = {The vibrational eigenstates of methane-thiol (CH 3
SH) and methane-thiolate (CH 3 S) in the gas phase
and in dense monolayers adsorbed on the (111)
surfaces of the Ni-group metals have been
investigated within the framework of
density-functional theory using generalized response
and force-constant techniques. For isolated CH 3 SH
good agreement of eigenfrequencies and intensities
with the measured infrared spectra is achieved. For
the CH 3 S radical, experimental information from
laser-induced fluorescence spectroscopy is available
only for selected eigenmodes. The theoretical
predictions show reasonable agreement for the CH
deformation and CS stretching modes, but predict
much higher CH stretching frequencies in better
agreement with estimates based on the vibrational
fine structure of the photoemission spectra. For
methane-thiol monolayers on Ni(111) and Pt(111) the
calculations predict stronger red-shifts of the SH
and CS stretching modes than reported from
high-resolution electron energy loss
spectroscopy (HREELS) on condensed multilayers which
average over the first layer adsorbed on the metal
and further physisorbed molecular layers. For
methane-thiolate monolayers the calculations predict
modest blue-shifts of the CH stretching and rocking
modes and for the asymmetric CH deformation
modes. Red-shifts are predicted for the symmetric CH
deformation and for the CS stretching
modes. Reasonable agreement with HREELS is
achieved. The increased differences between
symmetric and asymmetric CH stretching and
deformation modes induced by the adsorption is a
consequence of the strongly tilted adsorption
geometries.}
}
@article {ANIE.ANIE200602223,
author = {Nilekar, Anand Udaykumar and Greeley, Jeff and
Mavrikakis, Manos},
title = {A Simple Rule of Thumb for Diffusion on
Transition-Metal Surfaces},
journal = {Angewandte Chemie International Edition},
volume = 45,
number = 42,
publisher = {WILEY-VCH Verlag},
issn = {1521-3773},
url = {http://dx.doi.org/10.1002/anie.200602223},
doi = {10.1002/anie.200602223},
pages = {7046--7049},
keywords = {density functional calculations, diffusion,
heterogeneous catalysis, transition metals},
year = 2006,
}
@article {ANIE:200462335,
author = {Zhang, Junliang and Vukmirovic, Miomir B. and Xu, Ye
and Mavrikakis, Manos and Adzic, Radoslav R.},
title = {Controlling the Catalytic Activity of
Platinum-Monolayer Electrocatalysts for Oxygen
Reduction with Different Substrates},
journal = {Angewandte Chemie International Edition},
volume = 44,
number = 14,
publisher = {WILEY-VCH Verlag},
issn = {1521-3773},
url = {http://dx.doi.org/10.1002/anie.200462335},
doi = {10.1002/anie.200462335},
pages = {2132--2135},
keywords = {density functional calculations, electrochemistry,
heterogeneous catalysis, oxygen reduction, surface
chemistry},
year = 2005,
}
@InBook{Birch,
title = {Intermetallic compounds: Principles and Practice},
volume = {Vol I: Principles},
pages = {195-210}
}
@article{Caspersen10052005,
author = {Caspersen, Kyle J. and Carter, Emily A.},
title = {Finding transition states for crystalline solidsolid
phase transformations},
volume = 102,
number = 19,
pages = {6738-6743},
year = 2005,
doi = {10.1073/pnas.0408127102},
abstract = {We present a method to identify transition states
and minimum energy paths for martensitic solidsolid
phase transformations, thereby allowing
quantification of the activation energies of such
transformations. Our approach is a generalization of
a previous method for identifying transition states
for chemical reactions, namely the climbing
image-nudged elastic band algorithm, where here the
global deformation of the crystalline lattice
(volume and shape fluctuations) becomes the reaction
coordinate instead of atomic motion. We also
introduce an analogue to the BornOppenheimer
approximation that allows a decoupling of nuclear
motion and lattice deformation, where the nuclear
positions along the path are determined
variationally according to current deformation
state. We then apply this technique to characterize
the energetics of elemental lithium phase
transformations as a function of applied pressure,
where we see a validation of the
BornOppenheimer-like approximation, small energy
barriers (expected for martensitic transformations),
and a pronounced pressure dependence of various
properties characterizing the phase transitions.},
URL = {http://www.pnas.org/content/102/19/6738.abstract},
eprint =
{http://www.pnas.org/content/102/19/6738.full.pdf+html},
journal = {Proceedings of the National Academy of Sciences of
the United States of America}
}
@article{Fiolhais2003209,
title = "Extraction of aluminium surface energies from slab
calculations: perturbative and non-perturbative
approaches",
journal = "Progress in Surface Science",
volume = 74,
number = "1–8",
pages = "209 - 217",
year = 2003,
issn = "0079-6816",
doi = "10.1016/j.progsurf.2003.08.017",
url =
"http://www.sciencedirect.com/science/article/pii/S0079681603000777",
author = "Carlos Fiolhais and L.M. Almeida and C. Henriques",
keywords = "Surface energy",
keywords = "Slabs",
keywords = "Density-functionals",
keywords = "Perturbative method",
keywords = "All-electron",
keywords = "Jellium model"
}
@article{Greeley200652,
title = "Near-surface alloys for hydrogen fuel cell
applications",
journal = "Catalysis Today",
volume = 111,
number = 12,
pages = "52 - 58",
year = 2006,
issn = "0920-5861",
doi = "10.1016/j.cattod.2005.10.009",
url =
"http://www.sciencedirect.com/science/article/pii/S0920586105007066",
author = "Jeff Greeley and Manos Mavrikakis",
keywords = "Density functional theory",
keywords = "Hydrogen",
keywords = "Carbon monoxide",
keywords = "Fuel cells",
keywords = "Anodes",
keywords = "Metals",
keywords = "Alloys",
keywords = "Atomic layer deposition",
keywords = "Defect sites"
}
@article{Henkelman2006354,
title = "A fast and robust algorithm for Bader decomposition
of charge density",
journal = "Computational Materials Science",
volume = 36,
number = 3,
pages = "354 - 360",
year = 2006,
issn = "0927-0256",
doi = "10.1016/j.commatsci.2005.04.010",
url =
"http://www.sciencedirect.com/science/article/pii/S0927025605001849",
author = "Graeme Henkelman and Andri Arnaldsson and Hannes
Jónsson",
keywords = "Atoms in molecules",
keywords = "Bader analysis",
keywords = "Electron density analysis",
keywords = "Atomic charges",
keywords = "Boron clusters",
keywords = "Linear scaling algorithm"
}
@article{Inoglu2009188,
title = "Atomistic thermodynamics study of the adsorption and
the effects of water–gas shift reactants on Cu
catalysts under reaction conditions",
journal = "Journal of Catalysis",
volume = 261,
number = 2,
pages = "188 - 194",
year = 2009,
issn = "0021-9517",
doi = "10.1016/j.jcat.2008.11.020",
url =
"http://www.sciencedirect.com/science/article/pii/S0021951708004314",
author = "Nilay İnoğlu and John R. Kitchin",
keywords = "Water–gas shift",
keywords = "Density functional theory calculations",
keywords = "Sulfur",
keywords = "Oxygen",
keywords = "Carbon monoxide",
keywords = "Copper",
keywords = "Thermodynamic analysis"
}
@article{Kitchin2003295,
title = "Elucidation of the active surface and origin of the
weak metalhydrogen bond on {N}i/{P}t(111) bimetallic
surfaces: a surface science and density functional
theory study",
journal = "Surface Science",
volume = 544,
number = 23,
pages = "295 - 308",
year = 2003,
issn = "0039-6028",
doi = "10.1016/j.susc.2003.09.007",
url =
"http://www.sciencedirect.com/science/article/pii/S0039602803011543",
author = "John R Kitchin and Neetha A Khan and Mark A Barteau
and Jingguang G Chen and Boris Yakshinskiy and
Theodore E Madey",
keywords = "Scanning tunneling microscopy",
keywords = "Low energy ion scattering (LEIS)",
keywords = "Density functional calculations",
keywords = "Metallic surfaces",
keywords = "Nickel",
keywords = "Platinum",
keywords = "Alloys"
}
@article{Kresse199615,
title = "Efficiency of ab-initio total energy calculations
for metals and semiconductors using a plane-wave
basis set",
journal = "Computational Materials Science",
volume = 6,
number = 1,
pages = "15 - 50",
year = 1996,
issn = "0927-0256",
doi = "10.1016/0927-0256(96)00008-0",
url =
"http://www.sciencedirect.com/science/article/pii/0927025696000080",
author = "G. Kresse and J. Furthmuller"
}
@article{Mayer200323,
title = "Ab-initio calculation of the elastic constants and
thermal expansion coefficients of Laves phases",
journal = "Intermetallics",
volume = 11,
number = 1,
pages = "23 - 32",
year = 2003,
issn = "0966-9795",
doi = "10.1016/S0966-9795(02)00127-9",
url =
"http://www.sciencedirect.com/science/article/pii/S0966979502001279",
author = "B. Mayer and H. Anton and E. Bott and M. Methfessel
and J. Sticht and J. Harris and P.C. Schmidt",
keywords = "A. Laves phases",
keywords = "E. Mechanical properties, theory",
keywords = "E. Ab-initio calculations"
}
@article{Miller2009794,
title = "Relating the coverage dependence of oxygen
adsorption on {A}u and {P}t fcc(111) surfaces through
adsorbate-induced surface electronic structure
effects",
journal = "Surface Science",
volume = 603,
number = 5,
pages = "794 - 801",
year = 2009,
issn = "0039-6028",
doi = "10.1016/j.susc.2009.01.021",
url =
"http://www.sciencedirect.com/science/article/pii/S0039602809001186",
author = "Spencer D. Miller and John R. Kitchin",
keywords = "Density functional calculations",
keywords = "Adsorption",
keywords = "Atom–solid interactions",
keywords = "Chemisorptions",
keywords = "Oxygen",
keywords = "Platinum",
keywords = "Gold"
}
@article{Murnaghan1944,
jstor_articletype ={research-article},
title = {The Compressibility of Media under Extreme
Pressures},
author = {Murnaghan, F. D.},
journal = {Proceedings of the National Academy of Sciences of
the United States of America},
volume = 30,
number = 9,
jstor_formatteddate ={Sep. 15, 1944},
pages = {pp. 244-247},
url = {http://www.jstor.org/stable/87468},
ISSN = 00278424,
language = {English},
year = 1944,
publisher = {National Academy of Sciences},
copyright = {Copyright © 1944 National Academy of Sciences},
}
@article{PhysRev.136.B864,
title = {Inhomogeneous Electron Gas},
author = {Hohenberg, P. and Kohn, W.},
journal = {Phys. Rev.},
volume = 136,
issue = {3B},
pages = {B864--B871},
year = 1964,
month = {Nov},
doi = {10.1103/PhysRev.136.B864},
url = {http://link.aps.org/doi/10.1103/PhysRev.136.B864},
publisher = {American Physical Society}
}
@article{PhysRev.140.A1133,
title = {Self-Consistent Equations Including Exchange and
Correlation Effects},
author = {Kohn, W. and Sham, L. J.},
journal = {Phys. Rev.},
volume = 140,
issue = {4A},
pages = {A1133--A1138},
year = 1965,
month = {Nov},
doi = {10.1103/PhysRev.140.A1133},
url = {http://link.aps.org/doi/10.1103/PhysRev.140.A1133},
publisher = {American Physical Society}
}
@article{PhysRevB.13.5188,
title = {Special points for Brillouin-zone integrations},
author = {Monkhorst, Hendrik J. and Pack, James D.},
journal = {Phys. Rev. B},
volume = 13,
issue = 12,
pages = {5188--5192},
year = 1976,
month = {Jun},
doi = {10.1103/PhysRevB.13.5188},
url = {http://link.aps.org/doi/10.1103/PhysRevB.13.5188},
publisher = {American Physical Society}
}
@article{PhysRevB.28.5480,
title = {First-principles calculation of the equilibrium
ground-state properties of transition metals:
Applications to {N}b and {M}o},
author = {Fu, C. -L. and Ho, K. -M.},
journal = {Phys. Rev. B},
volume = 28,
issue = 10,
pages = {5480--5486},
year = 1983,
month = {Nov},
doi = {10.1103/PhysRevB.28.5480},
url = {http://link.aps.org/doi/10.1103/PhysRevB.28.5480},
publisher = {American Physical Society}
}
@article{PhysRevB.46.16067,
title = {Adsorbate-substrate and adsorbate-adsorbate
interactions of {N}a and {K} adlayers on Al(111)},
author = {Neugebauer, J\"org and Scheffler, Matthias},
journal = {Phys. Rev. B},
volume = 46,
issue = 24,
pages = {16067--16080},
year = 1992,
month = {Dec},
doi = {10.1103/PhysRevB.46.16067},
url = {http://link.aps.org/doi/10.1103/PhysRevB.46.16067},
publisher = {American Physical Society}
}
@article{PhysRevB.47.558,
title = {\textit{Ab initio} molecular dynamics for liquid
metals},
author = {Kresse, G. and Hafner, J.},
journal = {Phys. Rev. B},
volume = 47,
issue = 1,
pages = {558--561},
year = 1993,
month = {Jan},
doi = {10.1103/PhysRevB.47.558},
url = {http://link.aps.org/doi/10.1103/PhysRevB.47.558},
publisher = {American Physical Society}
}
@article{PhysRevB.49.14251,
title = {\textit{Ab initio} molecular-dynamics simulation of
the liquid-metal\char21{}amorphous-semiconductor
transition in germanium},
author = {Kresse, G. and Hafner, J.},
journal = {Phys. Rev. B},
volume = 49,
issue = 20,
pages = {14251--14269},
year = 1994,
month = {May},
doi = {10.1103/PhysRevB.49.14251},
url = {http://link.aps.org/doi/10.1103/PhysRevB.49.14251},
publisher = {American Physical Society}
}
@article{PhysRevB.49.16798,
title = {Nonconvergence of surface energies obtained from
thin-film calculations},
author = {Boettger, J. C.},
journal = {Phys. Rev. B},
volume = 49,
issue = 23,
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