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000041606 084__ $$2WoS$$aPhysics, Condensed Matter
000041606 1001_ $$0P:(DE-HGF)0$$aRytkönen, K.$$b0
000041606 245__ $$aSodium atoms and clusters on graphite: a density functional study
000041606 260__ $$aCollege Park, Md.$$bAPS$$c2004
000041606 300__ $$a205404
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000041606 520__ $$aSodium atoms and clusters (Nless than or equal to5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 Angstrom above the surface with an adsorption energy of 0.51 eV. The small diffusion barrier of 0.06 eV indicates a flat potential energy surface. Increased Na coverage results in a weak adsorbate-substrate interaction, which is evident in the larger separation from the surface in the cases of Na-3, Na-4, Na-5, and the (2x2) Na overlayer. The binding is weak for Na-2, which has a full valence electron shell. The presence of substrate modifies the structures of Na-3, Na-4, and Na-5 significantly, and both Na-4 and Na-5 are distorted from planarity. The calculated formation energies suggest that clustering of atoms is energetically favorable, and that the open shell clusters (e.g., Na-3 and Na-5) can be more abundant on graphite than in the gas phase. Analysis of the lateral charge density distributions of Na and Na-3 shows a charge transfer of similar to0.5 electrons in both cases.
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000041606 7001_ $$0P:(DE-Juel1)VDB6340$$aAkola, J.$$b1$$uFZJ
000041606 7001_ $$0P:(DE-HGF)0$$aManninen, M.$$b2
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000041606 8567_ $$uhttp://hdl.handle.net/2128/1383$$uhttp://dx.doi.org/10.1103/PhysRevB.69.205404
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000041606 999C5 $$1J.-C. Charlier$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.43.4579$$p4579 -$$tPhys. Rev. B$$v43$$y1991
000041606 999C5 $$1J.-C. Charlier$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.46.4531$$p4531 -$$tPhys. Rev. B$$v46$$y1992
000041606 999C5 $$1J.C. Boettger$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.55.11$$p11 -$$tPhys. Rev. B$$v55$$y1997
000041606 999C5 $$1K.R. Kganyago$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.68.205111$$p205111 -$$tPhys. Rev. B$$v68$$y2003
000041606 999C5 $$1M.R.C. Hunt$$2Crossref$$9-- missing cx lookup --$$a10.1098/rsta.1998.0159$$p231 -$$tPhilos. Trans. R. Soc. London, Ser. A$$v356$$y1998
000041606 999C5 $$1J.D. White$$2Crossref$$9-- missing cx lookup --$$a10.1016/0039-6028(94)91554-7$$p1134 -$$tSurf. Sci.$$v307-309$$y1994
000041606 999C5 $$1F. Ancilotto$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.47.13713$$p13 -$$tPhys. Rev. B$$v47$$y1993
000041606 999C5 $$1D. Lamoen$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.475732$$p3332 -$$tJ. Chem. Phys.$$v108$$y1998
000041606 999C5 $$1M. Breitholtz$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.66.153401$$p153401 -$$tPhys. Rev. B$$v66$$y2002
000041606 999C5 $$1E. Cheng$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.67.1007$$p1007 -$$tPhys. Rev. Lett.$$v67$$y1991
000041606 999C5 $$1Z.P. Hu$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.30.4856$$p4856 -$$tPhys. Rev. B$$v30$$y1984
000041606 999C5 $$1M. Breitholtz$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.64.073301$$p073301 -$$tPhys. Rev. B$$v64$$y2001
000041606 999C5 $$1M. Breitholtz$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.67.235416$$p235416 -$$tPhys. Rev. B$$v67$$y2003
000041606 999C5 $$1Z.P. Hu$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.33.7683$$p7683 -$$tPhys. Rev. B$$v33$$y1986
000041606 999C5 $$1M.R.C. Hunt$$2Crossref$$9-- missing cx lookup --$$a10.1016/0039-6028(96)00629-2$$p266 -$$tSurf. Sci.$$v364$$y1996
000041606 999C5 $$1N.J. Wu$$2Crossref$$9-- missing cx lookup --$$a10.1116/1.571385$$p896 -$$tJ. Vac. Sci. Technol.$$v20$$y1982
000041606 999C5 $$1Z.Y. Li$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.67.1562$$p1562 -$$tPhys. Rev. Lett.$$v67$$y1991
000041606 999C5 $$1R.E. Palmer$$2Crossref$$9-- missing cx lookup --$$a10.1038/nmat897$$p443 -$$tNat. Mater.$$v2$$y2003
000041606 999C5 $$1L. Lou$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.481083$$p4788 -$$tJ. Chem. Phys.$$v112$$y2000
000041606 999C5 $$1D.M. Duffy$$2Crossref$$9-- missing cx lookup --$$a10.1016/S0039-6028(98)00543-3$$pL1016 -$$tSurf. Sci.$$v415$$y1998
000041606 999C5 $$1D.M. Duffy$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.58.7443$$p7443 -$$tPhys. Rev. B$$v58$$y1998
000041606 999C5 $$1J.-F. Gal$$2Crossref$$9-- missing cx lookup --$$a10.1021/ja029843b$$p10394 -$$tJ. Am. Chem. Soc.$$v125$$y2003
000041606 999C5 $$1O. Hjortstam$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.58.13191$$p13191 -$$tPhys. Rev. B$$v58$$y1998
000041606 999C5 $$1I. Moullet$$2Crossref$$9-- missing cx lookup --$$a10.1016/0039-6028(95)00259-6$$p697 -$$tSurf. Sci.$$v331-333$$y1995
000041606 999C5 $$1F. Hagelberg$$2Crossref$$9-- missing cx lookup --$$a10.1016/S0166-1280(00)00542-X$$p149 -$$tJ. Mol. Struct.: THEOCHEM$$v529$$y2000
000041606 999C5 $$1F. Hagelberg$$2Crossref$$9-- missing cx lookup --$$a10.1007/s100530170055$$p37 -$$tEur. Phys. J. D$$v16$$y2001
000041606 999C5 $$1D.C. Sorescu$$2Crossref$$9-- missing cx lookup --$$a10.1021/jp0122979$$p11227 -$$tJ. Phys. Chem.$$v105$$y2001
000041606 999C5 $$1P. Giannozzi$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.1536636$$p1003 -$$tJ. Chem. Phys.$$v118$$y2003
000041606 999C5 $$1Y. Ferro$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.1469600$$p8124 -$$tJ. Chem. Phys.$$v116$$y2002
000041606 999C5 $$1N. Troullier$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.43.1993$$p1993 -$$tPhys. Rev. B$$v43$$y1991
000041606 999C5 $$1J.P. Perdew$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.77.3865$$p3865 -$$tPhys. Rev. Lett.$$v77$$y1996
000041606 999C5 $$1A. Alavi$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.73.2599$$p2599 -$$tPhys. Rev. Lett.$$v73$$y1994
000041606 999C5 $$1H.J. Monkhorst$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.13.5188$$p5188 -$$tPhys. Rev. B$$v13$$y1976
000041606 999C5 $$1Ph. Lambin$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.29.3430$$p3430 -$$tPhys. Rev. B$$v29$$y1984
000041606 999C5 $$1J. Roques$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.68.205412$$p205412 -$$tPhys. Rev. B$$v68$$y2003