Abstract
The development of materials and devices at the nanoscale presents great challenges, from synthesis to assembly to characterization. Often, progress can only be made by complementing experimental work with electronic-structure modeling, harnessing the efficiency, predictive power, and atomic resolution of density functional theory to describe molecular architectures exactly at those scales (hundreds or thousands of atoms) where the most promising and undiscovered properties are to be engineered. Some of the next-generation technologies that will benefit first from first-principles simulations encompass areas as diverse as energy and information storage and retrieval, detection and sensing of biological and foreign contaminants, nanostructured catalysts, nanomechanical devices, hybrid organic-inorganic and biologically inspired materials, and novel computer technologies based on integrated optical and electronic platforms. This article reviews some of the recent successes and insights gained by electronic-structure modeling, ranging from carbon nanotubes to semiconducting nanoparticles, quantum dots, and self-assembled monolayers.
Similar content being viewed by others
References
R. Car and M. Parrinello, Phys. Rev. Lett. 55 (1985) p. 2471.
D. Vanderbilt, Phys. Rev. B 41 (1990) p. 7892.
M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos, Rev. Mod. Phys. 64 (1992) p. 1045.
G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6 (1996) p. 15.
G. Kresse and J. Furthmuller, Phys. Rev. B 54 (1996) p. 11169.
X. Gonze, J.M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J.Y. Raty, and D.C. Allan, Comput. Mater. Sci. 25 (2002) p. 478.
S. Scandolo, P. Giannozzi, C. Cavazzoni, S. de Gironcoli, A. Pasquarello, and S. Baroni, Z. Kristallogr. 220 (2005) p. 574.
C. Adamo, M. Ernzerhof, and G.E. Scuseria, J. Chem. Phys. 112 (2000) p. 2643.
J. Heyd, G.E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118 (2003) p. 8207.
S. Curtarolo, D. Morgan, K. Persson, and G. Ceder, Phys. Rev. Lett. 91 135503 (2003).
A. Franceschetti and A. Zunger, Nature 402 (1999) p. 60.
A.M. George, J. Iniguez, and L. Bellaiche, Nature 413 (2001) p. 54.
T. Wang, N. Moll, K.J. Cho, and D. Joannopoulos, Phys. Rev. Lett. 82 (1999) p. 3304.
M. Fornari and D.J. Singh, Phys. Rev. B 59 (1999) p. 9722.
D.A. Scherlis and N. Marzari, J. Am. Chem. Soc. 127 (2005) p. 3207.
S.M. Nakhmanson, K.M. Rabe, and D. Vanderbilt, Phys. Rev. B 73 060101 (2006).
J.B. Neaton and K.M. Rabe, Appl. Phys. Lett. 82 (2003) p. 1586.
J. Park, A.N. Pasupathy, J.I. Goldsmith, C. Chang, Y. Yaish, J.R. Petta, M. Rinkoski, J.P. Sethna, H.D. Abruna, P.L. McEuen, and D.C. Ralph, Nature 417 (2002) p. 722.
J.L. Fattebert and F. Gygi, Computer Phys. Commun. 162 (2004) p. 24.
D. Alfe, Phys. Rev. B 68 064423 (2003).
A.A. Mostofi, C.K. Skylaris, P.D. Haynes, and M.C. Payne, Computer Phys. Commun. 147 (2002) p. 788.
P. Ordejon, Phys. Status Solidi B 217 (2000) p. 335.
S. Goedecker, Rev. Mod. Phys. 71 (1999) p. 1085.
A.J. Williamson, R.Q. Hood, and J.C. Grossman, Phys. Rev. Lett. 87 246406 (2001).
J.M. Soler, E. Artacho, J.D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal, J. Phys.: Condens. Matt. 14 (2002) p. 2745.
D.R. Bowler, T. Miyazaki, and M.J. Gillan, J. Phys.: Condens. Matt. 14 (2002) p. 2781.
C.K. Skylaris, P.D. Haynes, A.A. Mostofi, and M.C. Payne, J. Chem. Phys. 122 084119 (2005).
C.K. Skylaris, A.A. Mostofi, P.D. Haynes, O. Dieguez, and M.C. Payne, Phys. Rev. B 66 035119 (2002).
D. Sanchez-Portal, P. Ordejon, E. Artacho, and J.M. Soler, Int. J. Quantum Chem. 65 (1997) p. 453.
M. Challacombe, J. Chem. Phys. 110 (1999) p. 2332.
A. Franceschetti, L.W. Wang, G. Bester, and A. Zunger, Nano Lett. 6 (2006) p. 1069.
L. Pavesi, L. Dal Negro, C. Mazzoleni, G. Franzo, and F. Priolo, Nature 408 (2000) p. 440.
A. Puzder, A.J. Williamson, J.C. Grossman, and G. Galli, Phys. Rev. Lett. 88 097401 (2002).
A.J. Williamson, J.C. Grossman, R.Q. Hood, A. Puzder, and G. Galli, Phys. Rev. Lett. 89 196803 (2002).
M.V. Wolkin, J. Jorne, P.M. Fauchet, G. Allan, and C. Delerue, Phys. Rev. Lett. 82 (1999) p. 197.
I. Vasiliev, S. Ogut, and J.R. Chelikowsky, Phys. Rev. Lett. 86 (2001) p. 1813.
I. Vasiliev, S. Ogut, and J.R. Chelikowsky, Phys. Rev. B 65 115416 (2002).
F.A. Reboredo and A.J. Williamson, Phys. Rev. B 71 121105 (2005).
W.M.C. Foulkes, L. Mitas, R.J. Needs, and G. Rajagopal, Rev. Modern Phys. 73 (2001) p. 33.
G. Onida, L. Reining, and A. Rubio, Rev. Modern Phys. 74 (2002) p. 601.
L. Dal Negro, J.H. Yi, L.C. Kimerling, S. Hamel, A.J. Williamson, and G. Galli, Appl. Phys. Lett. 88 183103 (2006).
S. Frank, P. Poncharal, Z.L. Wang, and W.A. de Heer, Science 280 (1998) p. 1744.
J. Maultzsch, S. Reich, C. Thomsen, and H. Requardt, Phys. Rev. Lett. 92 075501 (2004).
S. Piscanec, M. Lazzeri, F. Mauri, A.C. Ferrari, and J. Robertson, Phys. Rev. Lett. 93 185503 (2004).
Z. Yao, C.L. Kane, and C. Dekker, Phys. Rev. Lett. 84 (2000) p. 2941.
A. Javey, J. Guo, M. Paulsson, Q. Wang, D. Mann, M. Lundstrom, and H.J. Dai, Phys. Rev. Lett. 92 106804 (2004).
M. Lazzeri, S. Piscanec, F. Mauri, A.C. Ferrari, and J. Robertson, Phys. Rev. Lett. 95 (2005).
A. Debernardi, S. Baroni, and E. Molinari, Phys. Rev. Lett. 75 (1995) p. 1819.
T. Kampfrath, L. Perfetti, F. Schapper, C. Frischkorn, and M. Wolf, Phys. Rev. Lett. 95 187403 (2005).
E. Pop, D. Mann, J. Cao, Q. Wang, K. Good-son, and H.J. Dai, Phys. Rev. Lett. 95 155505 (2005).
N.D. Lang, Phys. Rev. B 52 (1995) p. 5335.
M. Di Ventra, S.T. Pantelides, and N.D. Lang, Phys. Rev. Lett. 84 (2000) p. 979.
J. Taylor, H. Guo, and J. Wang, Phys. Rev. B 63 245407 (2001).
Y.Q. Xue, S. Datta, and M.A. Ratner, Chem. Phys. 281 (2002) p. 151.
K. Stokbro, J. Taylor, M. Brandbyge, and P. Ordejon, in Molecular Electronics III, Vol. 1006 (2003) p. 212.
N. Marzari and D. Vanderbilt, Phys. Rev. B 56 (1997) p. 12847.
Y.S. Lee, M.B. Nardelli, and N. Marzari, Phys. Rev. Lett. 95 076804 (2005).
A. Calzolari, N. Marzari, I. Souza, and M.B. Nardelli, Phys. Rev. Lett. 69 035108 (2004).
K.S. Thygesen and K.W. Jacobsen, Chem. Phys. 319 (2005) p. 111.
S. Latil, S. Roche, and J.C. Charlier, Nano Lett. 5 (2005) p. 2216.
A.H. Nevidomskyy, G. Csanyi, and M.C. Payne, Phys. Rev. Lett. 91 15502 (2003).
C. Adessi, S. Roche, and X. Blase, Phys. Rev. B 73 125414 (2006).
H.J. Choi, J. Ihm, S.G. Louie, and M.L. Cohen, Phys. Rev. Lett. 84 (2000) p. 2917.
C.D. Spataru, S. Ismail-Beigi, L.X. Benedict, and S.G. Louie, Phys. Rev. Lett. 92 077402 (2004).
C.D. Spataru, S. Ismail-Beigi, R.B. Capaz, and S.G. Louie, Phys. Rev. Lett. 95 247402 (2005).
C.H. Park, C.D. Spataru, and S.G. Louie, Phys. Rev. Lett. 96 126105 (2006).
J. Maultzsch, R. Pomraenke, S. Reich, E. Chang, D. Prezzi, A. Ruini, E. Molinari, M.S. Strano, C. Thomsen, and C. Lienau, Phys. Rev. B 72 241402 (2005).
M.A. Reed, C. Zhou, C.J. Muller, T.P. Burgin, and J.M. Tour, Science 278 (1997) p. 252.
W.C. Lu, V. Meunier, and J. Bernholc, Phys. Rev. Lett. 95 206805 (2005).
V. Meunier, M.B. Nardelli, J. Bernholc, T. Zacharia, and J.C. Charlier, Appl. Phys. Lett. 81 (2002) p. 5234.
M. Di Ventra, Y.C. Chen, and T.N. Todorov, Phys. Rev. Lett. 92 176803 (2004).
K. Burke, R. Car, and R. Gebauer, Phys. Rev. Lett. 94 146803 (2005).
W. Kohn, Y. Meir, and D.E. Makarov, Phys. Rev. Lett. 80 (1998) p. 4153.
M. Dion, H. Rydberg, E. Schroder, D.C. Langreth, and B.I. Lundqvist, Phys. Rev. Lett. 92 246401 (2004).
O.A. von Lilienfeld, I. Tavernelli, U. Rothlisberger, and D. Sebastiani, Phys. Rev. Lett. 93 153004 (2004).
M. Böhringer, K. Morgenstern, W.-D. Schneider, R. Berndt, F. Mauri, A. De Vita, and R. Car, Phys. Rev. Lett. 83 (1999) p. 324.
M.G. Hill, J.F. Penneau, B. Zinger, K.R. Mann, and L.L. Miller, Chem. Mater. 4 (1992) p. 1106.
H.H. Yu and T.M. Swager, IEEE J. Oceanic Eng. 29 (2004) p. 692.
J.D.W. Madden, N.A. Vandesteeg, P.A. Anquetil, P.G.A. Madden, A. Takshi, R.Z. Pytel, S.R. Lafontaine, P.A. Wieringa, and I.W. Hunter, IEEE J. Oceanic Eng. 29 (2004) p. 706.
D.A. Scherlis and N. Marzari, J. Phys. Chem. B 108 (2004) p. 17791.
G. Csanyi, T. Albaret, M.C. Payne, and A. De Vita, Phys. Rev. Lett. 93 175503 (2004).
D.A. Scherlis, J.L. Fattebert, F. Gygi, M. Cococcioni, and N. Marzari, J. Chem. Phys. 124 074103 (2006).
J.L. Fattebert and F. Gygi, J. Comput. Chem. 23 (2002) p. 662.
A. Laio and M. Parrinello, Proc. Nat. Acad. Sci. USA 99 (2002) p. 12562.
Y. Kanai, A. Tilocca, A. Selloni, and R. Car, J. Chem. Phys. 121 (2004) p. 3359.
G. Henkelman, B.P. Uberuaga, and H. Jonsson, J. Chem. Phys. 113 (2000) p. 9901.
C. Dellago, P.G. Bolhuis, F.S. Csajka, and D. Chandler, J. Chem. Phys. 108 (1998) p. 1964.
N. Mousseau and G.T. Barkema, Phys. Rev. E 57 (1998) p. 2419.
A.F. Voter, J. Chem. Phys. 106 (1997) p. 4665.
A.F. Voter, Phys. Rev. Lett. 78 (1997) p. 3908.
F. Mauri, B.G. Pfrommer, and S.G. Louie, Phys. Rev. Lett. 77 (1996) p. 5300.
C.J. Pickard and F. Mauri, Phys. Rev. B 63 245101 (2001).
A. Debernardi, M. Bernasconi, M. Cardona, and M. Parrinello, Appl. Phys. Lett. 71 (1997) p. 2692.
P.L. Silvestrelli, M. Bernasconi, and M. Parrinello, Chem. Phys. Lett. 277 (1997) p. 478.
P. Giannozzi and S. Baroni, J. Chem. Phys. 100 (1994) p. 8537.
G. Scamarcio, L. Tapfer, W. Konig, A. Fischer, K. Ploog, E. Molinari, S. Baroni, P. Giannozzi, and S. Degironcoli, Phys. Rev. B 43 (1991) p. 14754.
A. Pasquarello and R. Car, Phys. Rev. Lett. 79 (1997) p. 1766.
P. Umari and A. Pasquarello, Diamond and Related Mater. 14 (2005) p. 1255.
P. Umari, A. Pasquarello, and A. Dal Corso, Phys. Rev. B 63 094305 (2001).
S. Baroni and R. Resta, Phys. Rev. B 33 (1986) p. 5969.
A. Putrino, D. Sebastiani, and M. Parrinello, J. Chem. Phys. 113 (2000) p. 7102.
G.M. Rignanese, X. Gonze, and A. Pasquarello, Phys. Rev. B 6310 104305 (2001).
K. Reuter and M. Scheffler, Surf. Sci. 490 (2001) p. 20.
M. Taillefumier, D. Cabaret, A.M. Flank, and F. Mauri, Phys. Rev. B 66 195107 (2002).
Rights and permissions
About this article
Cite this article
Marzari, N. Realistic Modeling of Nanostructures Using Density Functional Theory. MRS Bulletin 31, 681–687 (2006). https://doi.org/10.1557/mrs2006.177
Published:
Issue Date:
DOI: https://doi.org/10.1557/mrs2006.177