Chemistry Reference
In-Depth Information
. 39.. Zhao,. M.. and. Rice,. S.A.,.The. structure. of. the. liquid-vapor. interface. of. a. gallium-tin.
binary.alloy,.
J. Chem. Phys
.,.111,.2181,.1999.
. 40.. Iarlori,. S.. et. al.,. Structure. and. correlations. of. a. liquid. metal. surface:. Gold,.
Surf. Sci
.,.
211/212,.55,.1989.
. 41.. Di. Tolla,. F.D.,.
Interplay of Melting, Wetting
,.
Overheating and Faceting on Metal
Surfaces: Theory and Simulation
,.PhD.thesis,.SISSA,.1996.
. 42.. Celestini,.F.,.Ercolessi,.F.,.and.Tosatti,.E.,.Can.liquid.metal.surfaces.have.hexatic.order?.
Phys. Rev. Lett
.,.78,.3153,.1997.
. 43.. Fabricius,.G..et.al.,.Atomic.layering.at.the.liquid.silicon.surface:.A.irst-principles.simu-
lation,.
Phys. Rev. B
,.60,.R16283,.1999.
. 44.. Ashcroft,. N.W.. and. Mermin,. N.D.,.
Solid State Physics
,. Harcout. College. Publishers,.
Orlando,.FL,.1979.
. 45.. Cho,.J.H..et.al.,.Oscillatory.lattice.relaxation.at.metal.surfaces,.
Phys. Rev. B
,.59,.1677,.
1999.
. 46.. Chacón,.E..et.al.,.Layering.at.free.liquid.surfaces,.
Phys. Rev. Lett
.,.87,.166101,.2001.
. 47.. Tarazona,.P..et.al.,.Layering.structures.at.free.liquid.surfaces:.The.Fisher-Widom.line.
and.the.capillary.waves,.
J. Chem. Phys
.,.117,.3941,.2002.
. 48.. Velasco,.E..et.al.,.Low.melting.temperature.and.liquid.surface.layering.for.pair.potential.
models,.
J. Chem. Phys
.,.117,.10777,.2002.
. 49.. González,.L.E.,.González,.D.J.,.and.Stott,.M.J.,.Interplay.between.the.ionic.and.elec-
tronic.density.proiles.in.liquid.metal.surfaces,.
J. Chem. Phys
.,.123,.201101,.2005.
. 50.. Marx,.D..and.Hutter,.J.,.Ab.initio.molecular.dynamics:.Theory.and.implementation,.in.
Modern Methods and Algorithms of Quantum Chemistry
,.NIC.Series,.vol..1,.Grotendorst,.
J.,.Ed.,.John.von.Neumann.Institute.for.Computing,.Jülich,.Germany,.2000,.p..301.
. 51.. Hellmann,.H.,.
Einführung in die Quantenchemie
,.Deuticke,.Leipzig,.1937.
. 52.. Feynman,.R.P.,.Forces.in.molecules,.
Phys. Rev
.,.56,.340,.1939.
. 53.. Gear,. C.W.,.
Numerical Initial Value Problems in Ordinary Differential Equations
,.
Prentice-Hall,.Englewood.Cliffs,.NJ,.1971.
. 54.. Verlet,.L.,.Computer.“experiments”.on.classical.luids..I..Thermodynamical.properties.
of.Lennard-Jones.molecules,.
Phys. Rev
.,.159,.98,.1967.
. 55.. Tuckerman,.M.E..and.Langel,.M.,.Multiple.time.scale.simulation.of.a.lexible.model.of.
CO
2
,.
J. Chem. Phys
.,.100,.6368,.1994.
. 56.. Hohenberg,.P..and.Kohn,.W.,.Inhomogeneous.electron.gas,.
Phys. Rev
.,.136,.B864,.1964.
. 57.. Kohn,.W..and.Sham,.L.J.,.Self-consistent.equations.including.exchange.and.correlation.
effects,.
Phys. Rev
.,.140,.A1133,.1965.
. 58.. Payne,.M.C..et.al.,.Iterative.minimization.techniques.for.ab.initio.total-energy.calcula-
tions:.Molecular.dynamics.and.conjugate.gradients,.
Rev. Mod. Phys
.,.64,.1045,.1992.
. 59.. Argaman,.N..and.Makov,.G.,.Density.functional.theory:.An.introduction,.
Am. J. Phys
.,.
68,.69,.2000.
. 60.. Mermin,.N.D.,.Thermal.properties.of.the.inhomogeneous.electron.gas,.
Phys. Rev
.,.137,.
A1441,.1965.
. 61.. Marzari,.N.,.
Ab Initio Molecular Dynamics for Metallic Systems
,.PhD.thesis,.University.
of.Cambridge,.1996.
. 62.. Marzari,.N.,.Vanderbilt,.D.,.and.Payne,.M.C.,.Ensemble.density-functional.theory.for.ab.
initio.molecular.dynamics.of.metals.and.inite-temperature.insulators,.
Phys. Rev. Lett
.,.
79,.1337,.1997.
. 63.. Molteni,.C..et.al.,.Sliding.mechanisms.in.aluminum.grain.boundaries,.
Phys. Rev. Lett
.,.
79,.869,.1997.
. 64.. Marzari,. N.. et. al.,.Thermal. contraction. and. disordering. of. the.Al(110). surface,.
Phys.
Rev. Lett
.,.82,.3296,.1999.
. 65.. González,. D.J.,. González,. L.E.,. and. Stott,. M.J.,. Surface. structure. in. simple. liquid.
metals:.An.orbital-free.irst-principles.study,.
Phys. Rev. B
,.74,.014207,.2006.
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