4 Nanoscale First-Principles Electronic Structure Simulations of Materials. . .
129
116. S.Y. Quek, L. Venkataraman, H.J. Choi, S.G. Louie, M.S. Hybertsen, J.B. Neaton, Aminegold linked single-molecule circuits: experiment and theory. Nano Lett. 7(11), 3477 (2007).
https://doi.org/10.1021/nl072058i
117. D.A. Egger, Z.F. Liu, J.B. Neaton, L. Kronik, Reliable energy level alignment at physisorbed
molecule–metal interfaces from density functional theory. Nano Lett. 15(4), 2448 (2015).
https://doi.org/10.1021/nl504863r
118. L. Kronik, T. Stein, S. Refaely-Abramson, R. Baer, Excitation gaps of finite-sized systems
from optimally tuned range-separated hybrid functionals. J. Chem. Theory Comput. 8(5),
1515 (2012). https://doi.org/10.1021/ct2009363
119. R. Baer, E. Livshits, U. Salzner, Tuned range-separated hybrids in density functional theory.
Annu. Rev. Phys. Chem. 61(1), 85 (2010). https://doi.org/10.1146/annurev.physchem.012809.
103321
120. Z.F. Liu, D.A. Egger, S. Refaely-Abramson, L. Kronik, J.B. Neaton, Energy level alignment
at molecule-metal interfaces from an optimally tuned range-separated hybrid functional. J.
Chem. Phys. 146(9), 092326 (2017). https://doi.org/10.1063/1.4975321
121. P.M. Echenique, J.B. Pendry, The existence and detection of Rydberg states at surfaces. J.
Phys. C Solid State Phys. 11(10), 2065 (1978). http://stacks.iop.org/0022-3719/11/i=10/a=
017
122. P.M. Echenique, J.B. Pendry, Theory of image states at metal surfaces. Prog. Surf. Sci.
32(2), 111 (1989). https://doi.org/10.1016/0079-6816(89)90015-4. http://www.sciencedirect.
com/science/article/pii/0079681689900154
123. I.R. Collins, P.T. Andrews, A.R. Law, Unoccupied electronic states of single-crystal graphite
by angle-resolved ultraviolet inverse photoemission. Phys. Rev. B 38, 13348 (1988). https://
doi.org/10.1103/PhysRevB.38.13348
124. J. Lehmann, M. Merschdorf, A. Thon, S. Voll, W. Pfeiffer, Properties and dynamics of the
image potential states on graphite investigated by multiphoton photoemission spectroscopy.
Phys. Rev. B 60(24), 17037 (1999). https://doi.org/10.1103/PhysRevB.60.17037
125. M. Zamkov, N. Woody, S. Bing, H.S. Chakraborty, Z. Chang, U. Thumm, P. Richard, Timeresolved photoimaging of image-potential states in carbon nanotubes. Phys. Rev. Lett. 93,
156803 (2004). https://doi.org/10.1103/PhysRevLett.93.156803
126. M. Feng, J. Zhao, H. Petek, Atomlike, hollow-core–bound molecular orbitals of c60. Science
320(5874), 359 (2008). https://doi.org/10.1126/science.1155866. http://science.sciencemag.
org/content/320/5874/359
127. J. Zhao, M. Feng, J. Yang, H. Petek, The superatom states of fullerenes and their hybridization
into the nearly free electron bands of fullerites. ACS Nano 3(4), 853 (2009). https://doi.org/
10.1021/nn800834k
128. V.M. Silkin, J. Zhao, F. Guinea, E.V. Chulkov, P.M. Echenique, H. Petek, Image potential
states in graphene. Phys. Rev. B 80(12), 121408 (2009). https://doi.org/10.1103/PhysRevB.
80.121408
129. M. Posternak, A. Baldereschi, A.J. Freeman, E. Wimmer, Prediction of electronic surface
states in layered materials: graphite. Phys. Rev. Lett. 52, 863 (1984). https://doi.org/10.1103/
PhysRevLett.52.863
130. N.A.W. Holzwarth, S.G. Louie, S. Rabii, X-ray form factors and the electronic structure of
graphite. Phys. Rev. B 26, 5382 (1982). https://doi.org/10.1103/PhysRevB.26.5382
131. T. Fauster, F.J. Himpsel, J.E. Fischer, E.W. Plummer, Three-dimensional energy band in
graphite and lithium-intercalated graphite. Phys. Rev. Lett. 51, 430 (1983). https://doi.org/
10.1103/PhysRevLett.51.430
132. S. Bose, V.M. Silkin, R. Ohmann, I. Brihuega, L. Vitali, C.H. Michaelis, P. Mallet, J.Y.
Veuillen, M.A. Schneider, E.V. Chulkov, P.M. Echenique, K. Kern, Image potential states
as a quantum probe of graphene interfaces. New J. Phys. 12(2), 023028 (2010)
133. I.D. White, R.W. Godby, M.M. Rieger, R.J. Needs, Dynamic image potential at an al(111)
surface. Phys. Rev. Lett. 80, 4265 (1998). https://doi.org/10.1103/PhysRevLett.80.4265
134. I. Hamada, Y. Hamamoto, Y. Morikawa, Image potential states from the van der waals density
functional. J. Chem. Phys. 147(4), 044708 (2017). https://doi.org/10.1063/1.4995441
129
116. S.Y. Quek, L. Venkataraman, H.J. Choi, S.G. Louie, M.S. Hybertsen, J.B. Neaton, Aminegold linked single-molecule circuits: experiment and theory. Nano Lett. 7(11), 3477 (2007).
https://doi.org/10.1021/nl072058i
117. D.A. Egger, Z.F. Liu, J.B. Neaton, L. Kronik, Reliable energy level alignment at physisorbed
molecule–metal interfaces from density functional theory. Nano Lett. 15(4), 2448 (2015).
https://doi.org/10.1021/nl504863r
118. L. Kronik, T. Stein, S. Refaely-Abramson, R. Baer, Excitation gaps of finite-sized systems
from optimally tuned range-separated hybrid functionals. J. Chem. Theory Comput. 8(5),
1515 (2012). https://doi.org/10.1021/ct2009363
119. R. Baer, E. Livshits, U. Salzner, Tuned range-separated hybrids in density functional theory.
Annu. Rev. Phys. Chem. 61(1), 85 (2010). https://doi.org/10.1146/annurev.physchem.012809.
103321
120. Z.F. Liu, D.A. Egger, S. Refaely-Abramson, L. Kronik, J.B. Neaton, Energy level alignment
at molecule-metal interfaces from an optimally tuned range-separated hybrid functional. J.
Chem. Phys. 146(9), 092326 (2017). https://doi.org/10.1063/1.4975321
121. P.M. Echenique, J.B. Pendry, The existence and detection of Rydberg states at surfaces. J.
Phys. C Solid State Phys. 11(10), 2065 (1978). http://stacks.iop.org/0022-3719/11/i=10/a=
017
122. P.M. Echenique, J.B. Pendry, Theory of image states at metal surfaces. Prog. Surf. Sci.
32(2), 111 (1989). https://doi.org/10.1016/0079-6816(89)90015-4. http://www.sciencedirect.
com/science/article/pii/0079681689900154
123. I.R. Collins, P.T. Andrews, A.R. Law, Unoccupied electronic states of single-crystal graphite
by angle-resolved ultraviolet inverse photoemission. Phys. Rev. B 38, 13348 (1988). https://
doi.org/10.1103/PhysRevB.38.13348
124. J. Lehmann, M. Merschdorf, A. Thon, S. Voll, W. Pfeiffer, Properties and dynamics of the
image potential states on graphite investigated by multiphoton photoemission spectroscopy.
Phys. Rev. B 60(24), 17037 (1999). https://doi.org/10.1103/PhysRevB.60.17037
125. M. Zamkov, N. Woody, S. Bing, H.S. Chakraborty, Z. Chang, U. Thumm, P. Richard, Timeresolved photoimaging of image-potential states in carbon nanotubes. Phys. Rev. Lett. 93,
156803 (2004). https://doi.org/10.1103/PhysRevLett.93.156803
126. M. Feng, J. Zhao, H. Petek, Atomlike, hollow-core–bound molecular orbitals of c60. Science
320(5874), 359 (2008). https://doi.org/10.1126/science.1155866. http://science.sciencemag.
org/content/320/5874/359
127. J. Zhao, M. Feng, J. Yang, H. Petek, The superatom states of fullerenes and their hybridization
into the nearly free electron bands of fullerites. ACS Nano 3(4), 853 (2009). https://doi.org/
10.1021/nn800834k
128. V.M. Silkin, J. Zhao, F. Guinea, E.V. Chulkov, P.M. Echenique, H. Petek, Image potential
states in graphene. Phys. Rev. B 80(12), 121408 (2009). https://doi.org/10.1103/PhysRevB.
80.121408
129. M. Posternak, A. Baldereschi, A.J. Freeman, E. Wimmer, Prediction of electronic surface
states in layered materials: graphite. Phys. Rev. Lett. 52, 863 (1984). https://doi.org/10.1103/
PhysRevLett.52.863
130. N.A.W. Holzwarth, S.G. Louie, S. Rabii, X-ray form factors and the electronic structure of
graphite. Phys. Rev. B 26, 5382 (1982). https://doi.org/10.1103/PhysRevB.26.5382
131. T. Fauster, F.J. Himpsel, J.E. Fischer, E.W. Plummer, Three-dimensional energy band in
graphite and lithium-intercalated graphite. Phys. Rev. Lett. 51, 430 (1983). https://doi.org/
10.1103/PhysRevLett.51.430
132. S. Bose, V.M. Silkin, R. Ohmann, I. Brihuega, L. Vitali, C.H. Michaelis, P. Mallet, J.Y.
Veuillen, M.A. Schneider, E.V. Chulkov, P.M. Echenique, K. Kern, Image potential states
as a quantum probe of graphene interfaces. New J. Phys. 12(2), 023028 (2010)
133. I.D. White, R.W. Godby, M.M. Rieger, R.J. Needs, Dynamic image potential at an al(111)
surface. Phys. Rev. Lett. 80, 4265 (1998). https://doi.org/10.1103/PhysRevLett.80.4265
134. I. Hamada, Y. Hamamoto, Y. Morikawa, Image potential states from the van der waals density
functional. J. Chem. Phys. 147(4), 044708 (2017). https://doi.org/10.1063/1.4995441