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Embedded Cluster Model: Application to Molecular Crystals

  • Maija M. Kuklja (a1), Frank J. Zerilli (a2) and Peter Sushko (a3)


Multiscale modeling using an embedded cluster approach is presented and applied to study the structure and properties of molecular crystals. We discuss the results of hydrostatic compression modeling of 1,1-diamino-2,2-dinitroethylene obtained with the embedded cluster model and the Hartree-Fock method and compare these with the full periodic crystal structure calculations. Details of the electronic structure of the perfect, highly compressed material are discussed. The results demonstrate the applicability of the embedded cluster model. We show that the band gap of the perfect material is not sensitive to hydrostatic compression, but some changes induced by the pressure take place in the valence band.



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1 Kuklja, M.M., Stefanovich, E.V., Kunz, A.B., J. of Chem. Phys., 112, 3417 (2000).
2 Kuklja, M.M. and Kunz, A.B., J. Phys. Chem. Solids 61, 35 (2000).
3 Kuklja, M.M. and Kunz, A.B., J. Phys. Chem. B 103, 8427 (1999).
4 Kuklja, M.M. and Kunz, A.B., J. Appl. Phys. 87, 2215 (2000).
5 Kuklja, M.M. and Kunz, A.B., J. Appl. Phys. 86, 4428 (1999).
6 Kuklja, M.M. and Kunz, A.B., An effect of hydrostatic compression on defects in energetic materials: ab initio modeling, in Multiscale Modelling of Materials, edited by Bulatov, V.V., Rubia, T.D., Pjillips, R., Kaxiras, E., Ghoniem, N., Materials Research Society Symposium Proceedings, 538, 347352 (1999).
7 Kuklja, M.M., Kunz, A.B., J. Appl. Phys. 89, 4962 (2001).
8 Kuklja, M.M. and Kunz, A.B., AIP Conference Proceedings 505, 401 (2000).
9 Kuklja, M.M., Aduev, B.P., Aluker, E.D., Krasheninin, V.I., Krechetov, A.G., and Mitrofanov, A. Yu., J. Appl. Phys. 89, 4156 (2001).
10 Kuklja, M.M., Applied Physics A-Materials Science and Processing 76 (3), 359366 (2003).
11 Kuklja, M.M., J. Phys. Chem. B 105, 10 159 (2001).
12 Rashkeev, S.N., Kuklja, M.M., and Zerilli, F.J., Appl. Phys. Lett. 82, 1371 (2003).
13 Kuklja, M.M., Zerilli, F.J., and Peiris, S.M., J. Chem. Phys. 118, 11073 (2003).
14 Zerilli, F. J. and Kuklja, M. M., “Ab-initio 0 K Isotherm for Organic Molecular Crystals”, American Physical Society 2003 Topical Conference on Shock Compression of Condensed Matter, Portland, Oregon, July 20–25, 2003
15 Zerilli, F.J. and Kuklja, M.M., paper in preparation.
16 Sushko, P.V., Shluger, A.L., and Catlow, C.R.A., Surface Sci., 450, 153 (2000).
17 Sushko, P.V., Shluger, A.L., Baetzold, R.C., and Catlow, C.R.A., J. Phys.: Condens. Matter, 12, 8257 (2000).
18 Bemm, U., Östmark, H., Acta Cryst. C54, 19971999 (1998).
19 Hartree, D.R., Proc. Cambridge Philos. Soc., 24, 89 (1928).
20 Fock, V., Z. Phys. 61, 126 (1930).
21 Sulimov, V.B., Sushko, P.V., Edwards, A.H., Shluger, A.L., Stoneham, A.M., Phys. Rev. B 66, 024108 (2002)
22 Dovesi, R., Saunders, V.R., Roetti, C., Causà, M., Harrison, N.M, Orlando, R., and Aprà, E., in CRYSTAL95 User’s Manual (University of Torino, Torino, 1996).
23 Frisch, M.J., Trucks, G.W., Schlegel, H.B., Gill, P.M.W., Johnson, B.G.,. Robb, M.A,. Cheeseman, J.R, Keith, T.A., Petersson, G.A., Montgomery, J.A., Raghavachari, K., Al-Laham, M.A., Zakrzewski, V.G., Ortiz, J.V., Foresman, J.B., Cioslowski, J., Stefanov, B.B, Nanayakkara, A., Challacombe, M., Peng, C.Y., Ayala, P.Y., Chen, W., Wong, M.W., Andres, J.L., Replogle, E.S., Gomperts, R., Martin, R.L., Fox, D.J.,. Binkley, J.S, Defrees, D.J., Baker, J., Stewart, J.P., Head-Gordon, M., Gonzalez, C, Pople, J.A, in Gaussian 94 (Revision D.1), Gaussian Inc., Pittsburgh, Pennsylvania (1995).
24 Towler, M.D., Zupan, A. and Causà, M., Comp. Phys. Commun. 98, 181 (1996).
25 Sorescu, D.C., Boatz, J. A., Thompson, D. L., J. Phys. Chem. A 105, 5010 (2001).
26 Pertsin, A.J., Kitaigorodsky, A.I., in The Atom-Atom Potential Method, Applications to Organic Molecular Solids; (Springre-Verlag: Berlin, Germany) 1987.
27 Press, W.H., Teukolsky, S.A., Vetterling, W.T., and Flannery, B.P., in Numerical Recipes, 2nd ed. (Cambridge University Press, Cambridge, 1992).
28 Gilardi, R., Naval Research Laboratory (private communications, 2001).
29 Kolb, J. R. and Rizzo, H. F., Propellants and Explosives 4, 1016 (1979).
30 Peiris, S. M., Wong, C. P., Zerilli, F. J., submitted to J. Chem. Phys.
31 Kuklja, M.M. and Kunz, A.B., unpublished results.
32 Peiris, S. and Gump, J., private Communications.
33 Reed, E.J., Joannopoulos, J.D., Fried, L.E., Phys. Rev. B., 62, 16500 (2000).
34 Wu, C.J., Yang, L.H., Fried, L.E., Phys. Rev. B., 67, 235101 (2003).

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Embedded Cluster Model: Application to Molecular Crystals

  • Maija M. Kuklja (a1), Frank J. Zerilli (a2) and Peter Sushko (a3)


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