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Variable charge many-body interatomic potentials

  • Yun Kyung Shin (a1), Tzu-Ray Shan (a2), Tao Liang (a3), Mark J. Noordhoek (a4), Susan B. Sinnott (a5), Adri C.T. van Duin (a6) and Simon R. Phillpot (a7)...

Abstract

Recent developments in reactive potentials for the simulation of complex bonding and complex chemistry are reviewed. In particular, the reactive force field and charged optimized many-body methods are two paradigms that enable atoms to autonomously determine their charge state and the nature of their local bonding environments. The capabilities of these methods are illustrated by examples involving ionic-covalent systems, a metal-covalent system, a high-k dielectric gate stack, and the interaction of water with an oxide. Prospects for future development and applications are also discussed.

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1.Sholl, D.S., Steckel, J.A., Density Functional Theory: A Practical Introduction (Wiley, Hoboken, NJ, 2009).
2.van Duin, A.C.T., Dasgupta, S., Lorant, F., Goddard, W.A., J. Phys. Chem. A 105, 9396 (2001).
3.Yu, J., Sinnott, S.B., Phillpot, S.R., Phys. Rev. B 75, 085311 (2007).
4.Shan, T.-R., Devine, B.D., Hawkins, J.M., Asthagiri, A., Phillpot, S.R., Sinnott, S.B., Phys. Rev. B 82, 235302 (2010).
5.Allinger, N.L., Yuh, Y.H., Lii, J.-H., J. Am. Chem. Soc. 111, 8551 (1989).
6.Cornell, W.D., Cieplak, P., Bayly, C., Gould, I.R., Merz, K.M.J., Ferguson, D.M., Spellmeyer, D.C., Fox, T., Caldwell, J.W., Kollman, P.A., J. Am. Chem. Soc. 117, 5179 (1995).
7.Chen, H.-P., Kalia, R.K., Kaxiras, E., Lu, G., Nakano, A., Nomura, K.I., van Duin, A.C.T., Vashishta, P., Yuan, Z., Phys. Rev. Lett. 104, 155502/1 (2010).
8.Nomura, K.I., Kalia, R., Nakano, A., Vashishta, P., van Duin, A.C.T., Goddard, W.A., Phys. Rev. Lett. 99, 148303 (2007).
9.Nakano, A., Kalia, R.K., Nomura, K.I., Sharma, A., Vashishta, P., Shimojo, F., van Duin, A.C.T., Goddard, W.A., Biswas, R., Srivastava, D., Comput. Mater. Sci. 38, 642 (2007).
10.Zybin, S.V., Goddard, W.A., Xu, P., van Duin, A.C.T., Thompson, A.P., Appl. Phys. Lett. 96, 081918/1 (2010).
11.Chenoweth, K., van Duin, A.C.T., Goddard, W.A., J. Phys. Chem. A 112, 1040 (2008).
12.Chenoweth, K., van Duin, A.C.T., Persson, P., Cheng, M.J., Oxgaard, J., Goddard, W.A., J. Phys. Chem. C 112, 14645 (2008).
13.Russo, M., van Duin, A.C.T., Nucl. Instrum. Methods Phys. Res., Sect. B 269, 1549 (2011).
14.Devine, B., Shan, T.-R., Cheng, Y.-T., McGaughey, A.J.H., Lee, M., Phillpot, S.R., Sinnott, S.B., Phys. Rev. B 84, 125308 (2011).
15.Mortier, W.J., Ghosh, S.K., Shankar, S., J. Am. Chem. Soc. 108, 4315 (1986).
16.Rappe, A.K., Goddard, W.A. III, J. Phys. Chem. 95, 3358 (1991).
17.Streitz, F.H., Mintmire, J.W., Phys. Rev. B 50, 11996 (1994).
18.Zhou, X.W., Wadley, H.N.G., Filhol, J.-S., Neurock, M.N., Phys. Rev. B 69, 035402 (2004).
19.de Vos Burchart, E., Verheij, V.A., van Bekkum, H., van de Graaf, H.B., Zeolites 12, 183 (1992).
20.de Vos Burchart, E., PhD thesis, Delft University of Technology, The Netherlands (1992).
21.Allen, M.P., Tildesley, D.J., Computer Simulation of Liquids (Oxford University Press, UK, 1989).
22.Thomas, B.S., Marks, N.A., Begg, V.D., Phys. Rev. B 69, 144122 (2004).
23.Weismiller, M.R., van Duin, A.C.T., Lee, J., Yetter, R.A., J. Phys. Chem. A 114, 5485 (2010).
24.Agrawalla, S., van Duin, A.C.T., J. Phys. Chem. A 115, 960 (2011).
25.Zhang, L., Zybin, S.V., van Duin, A.C.T., Goddard, W.A., J. Energetic Mater. 28, 92 (2010).
26.Zhang, L.Z., Zybin, S.V., van Duin, A.C.T., Dasgupta, S., Goddard, W.A., Kober, E.M., J. Phys. Chem. A 113, 10619 (2009).
27.Zhang, L.Z., van Duin, A.C.T., Zybin, S.V., Goddard, W.A., J. Phys. Chem. B 113, 10770 (2009).
28.van Duin, A.C.T., Zeiri, Y., Dubnikova, F., Kosloff, R., Goddard, W.A., J. Am. Chem. Soc. 127, 11053 (2005).
29.Strachan, A., Kober, E.M., van Duin, A.C.T., Oxgaard, J., Goddard, W.A., J. Chem. Phys. 122, 54502 (2005).
30.Strachan, A., van Duin, A.C.T., Chakraborty, D., Dasgupta, S., Goddard, W.A., Phys. Rev. Lett. 91, 098301 (2003).
31.Rahaman, O., van Duin, A.C.T., Goddard, W.A., Doren, D.J., J. Phys. Chem. B 115, 249 (2011).
32.Rahaman, O., van Duin, A.C.T., Bryantsev, V.S., Mueller, J.E., Solares, S.D., Goddard, W.A., Doren, D.J., J. Phys. Chem. A 114, 3556 (2010).
33.Zhu, R., Janetzko, F., Zhang, Y., van Duin, A.C.T., Goddard, W.A., Salahub, D.R., Theor. Chem. Acc. 120, 479 (2008).
34.Abolfath, R.M., van Duin, A.C.T., Biswas, P., Brabec, T., J. Phys. Chem. A 115, 11045 (2011).
35.Russo, M., Li, R., Mench, M., van Duin, A.C.T., Int. J. Hydrogen Energy 36, 5828 (2011).
36.Raymand, D., van Duin, A.C.T., Goddard, W.A., Hermansson, K., Spangberg, D., J. Phys. Chem. A 115, 8573 (2011).
37.van Duin, A.C.T., Bryantsev, V.S., Diallo, M.S., Goddard, W.A., Rahaman, O., Doren, D.J., Raymand, D., Hermansson, K., J. Phys. Chem. A 114, 9507 (2010).
38.Raymand, D., van Duin, A.C.T., Spangberg, D., Goddard, W.A., Hermansson, K., Surf. Sci. 604, 741 (2010).
39.Fogarty, J.C., Aktulga, H.M., Grama, A.Y., van Duin, A.C.T., Pandit, S.A., J. Chem. Phys. 132, 174704/1 (2010).
40.Aryanpour, M., van Duin, A.C.T., Kubicki, J.D., J. Phys. Chem. A 114, 6298 (2010).
41.Srinivasan, S.G., van Duin, A.C.T., J. Phys. Chem. A 115, 13269 (2011).
42.Mathews, J.P., van Duin, A.C.T., Chaffee, A.L., Fuel Process. Technol. 92, 718 (2011).
43.Bagri, A., Mattevi, C., Acik, M., Chabal, Y.J., Chhowalla, M., Shenoy, V.B., Nat. Chem. 2, 581 (2010).
44.Bagri, A., Grantab, R., Medhekar, N.Y., Shenoy, V.B., J. Phys. Chem. C 114, 12053 (2010).
45.Salmon, E., van Duin, A.C.T., Lorant, F., Marquaire, P.M., Goddard, W.A., Org. Geochem. 40, 416 (2009).
46.Salmon, E., van Duin, A.C.T., Lorant, F., Marquaire, P.M., Goddard, W.A., Org. Geochem. 40, 1195 (2009).
47.Chenoweth, K., van Duin, A.C.T., Dasgupta, S., Goddard, W.A., J. Phys. Chem. A 113, 1740 (2009).
48.Goddard, W.A., Mueller, J.E., Chenoweth, K., van Duin, A.C.T., Catal. Today 157, 71 (2010).
49.Chenoweth, K., van Duin, A.C.T., Goddard, W.A., Angew. Chem. Int. Ed. 48, 7630 (2009).
50.Goddard, W.A., Chenoweth, K., Pudar, S., van Duin, A.C.T., Cheng, M.J., Top. Catal. 50, 2 (2008).
51.Neyts, E.C., van Duin, A.C.T., Bogaerts, A., J. Am. Chem. Soc. 133, 17225 (2011).
52.Valentini, P., Schwartzentruber, T.E., Cozmuta, I., J. Chem. Phys. 133, 084703/1 (2010).
53.Neyts, E.C., Shibuta, Y., van Duin, A.C.T., Bogaerts, A., ACS Nano 4, 6665 (2010).
54.Mueller, J.E., van Duin, A.C.T., Goddard, W.A., J. Phys. Chem. C 114, 20028 (2010).
55.Mueller, J.E., van Duin, A.C.T., Goddard, W.A., J. Phys. Chem. C 114, 5675 (2010).
56.Mueller, J.E., van Duin, A.C.T., Goddard, W.A., J. Phys. Chem. C 114, 4939 (2010).
57.Kamat, A.M., van Duin, A.C.T., Yakovlev, A., J. Phys. Chem. A 114, 12561 (2010).
58.Shan, T.-R., Devine, B.D., Kemper, T.W., Sinnott, S.B., Phillpot, S.R., Phys. Rev. B 81, 125328 (2010).
59.Shan, T.-R., Devine, B.D., Sinnott, S.B., Phillpot, S.R., Phys. Rev. B 83, 115327 (2011).
60.Tersoff, J., Phys. Rev. B 38, 9902 (1988).
61.van Duin, A.C.T., Strachan, A., Stewman, S., Zhang, Q.S., Xu, X., Goddard, W.A., J. Phys. Chem. A 107, 3803 (2003).
62.Henkelman, G., Arnaldsson, A., Jónsson, H., Comput. Mater. Sci. 36, 254 (2006).
63.Coombs, P.G., Denatale, J.F., Hood, P.J., McElfresh, D.K., Wortman, R.S., Shackelford, J.F., Philos. Mag. B 51, L39 (1985).
64.Neyts, E.C., Khalilov, U., Portois, G., van Duin, A.C.T., J. Phys. Chem. C 115, 4818 (2011).
66.Rignanese, G.M., J. Phys.: Condens. Matter 17, R357 (2005).
67.Zhao, X.Y., Vanderbilt, D., Phys. Rev. B 65, 233206 (2002).
68.Gusev, E.P., Cabral, C., Copel, M., D’Emic, C., Gribelyuk, M., Microelectron. Eng. 69, 145 (2003).
69.Weast, R.C. (Ed.), Handbook of Chemistry and Physics (Chemical Rubber, Cleveland, OH, 1969).
70.Foster, A.S., Gejo, F.L., Shluger, A.L., Nieminen, R.M., Phys. Rev. B 65, 174117 (2002).
71.Ritala, M., Leskela, M., Niinisto, L., Prohaska, T., Friedbacher, G., Grasserbauer, M., Thin Solid Films 250, 72 (1994).
72.Ushakov, S.V., Navrotsky, A., Yang, Y., Stemmer, S., Kukli, K., Ritala, M., Leskelä, M.A., Fejes, P., Demkov, A., Wang, C., Nguyen, B.-Y., Triyoso, D., Tobin, P., Phys. Status Solidi B 241, 2268 (2004).
73.Fang, Q., Zhang, J.Y., Wang, Z., Modreanu, M., O’Sullivan, B.J., Hurley, P.K., Leedham, T.L., Hywel, D., Audier, M.A., Jimenez, C., Senateur, J.-P., Boyd, I.W., Thin Solid Films 453, 203 (2004).
74.Luo, X., Demkov, A.A., Triyoso, D., Fejes, P., Gregory, R., Zollner, S., Phys. Rev. B 78, 245314 (2008).
75.Ramana, C.V., Noor-A-Alam, M., Gengler, J.J., Jones, J.G., ACS Appl. Mater. Interfaces 4, 200 (2012).
76.Nangia, S., Garrison, B.J., Mol. Phys. 107, 831 (2009).
77.Pelmenschikov, A., Leszczynski, J., Pettersson, L.G.M., J. Phys. Chem. A 105, 9528 (2001).
78.Xiao, Y.T., Lasaga, A.C., Geochim. Cosmochim. Acta 60, 2283 (1996).
79.Argyris, D., Cole, D.R., Striolo, A., J. Phys. Chem. C 113, 19591 (2009).
80.de Leeuw, N.H., Higgins, F.M., Parker, S.C., J. Phys. Chem. B 103, 1270 (1999).
81.Hassanali, A.A., Singer, S.J., J. Phys. Chem. B 111, 11181 (2007).
82.Tsuneyuki, S., Tsukada, M., Aoki, H., Matsui, Y., Phys. Rev. Lett. 61, 869 (1998).
83.Vanbeest, B.W., Kramer, G.J., van Santen, R.A., Phys. Rev. Lett. 64, 1955 (1990).
84.Lockwood, G.K., Garofalini, S.H., J. Chem. Phys. 131, 074703 (2009).
85.Mahadevan, T.S., Garofalini, S.H., J. Phys. Chem. B 111, 8919 (2007).
86.Mahadevan, T.S., Garofalini, S.H., J. Phys. Chem. C 112, 1507 (2008).
87.Quenneville, J., Taylor, R.S., van Duin, A.C.T., J. Phys. Chem. C 114, 18894 (2010).
88.Stillnger, F.H., Weber, T.A., Phys. Rev. B 31, 5262 (1985).
89.LAMMPS, LAMMPS molecular dynamics package; http://lammps.sandia.gov.
90.Plimpton, S., J. Comp. Phys. 117, 119 (1995).

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