Molecular polarizability of Si/Ge/GaAs semiconductors clusters

Journal of Computational Methods in Sciences and Engineering

Volumn 4, Issue 3, 2004, Pages 439-450

  Torrens, Francisco ^a  

^a UNIVERSITY OF VALENCIA   (Spain)

Author keywords

dipole moment; isomer; nanostructure; polarizability; polarization; quadrupole moment; semiconductor cluster

Indexed keywords

DANGLING BONDS; DIPOLE MOMENT; ISOMERS; NANOSTRUCTURES; PLANTS (BOTANY); SEMICONDUCTING SILICON;

INDUCED DIPOLES; METALLIC CLUSTERS; MOLECULAR DIPOLE; MOLECULAR POLARIZABILITIES; POLARIZABILITIES; QUADRUPOLE MOMENTS; SEMICONDUCTOR CLUSTERS; SMALL CLUSTERS;

POLARIZATION;

EID: 37249037346     PISSN: 14727978     EISSN: None     Source Type: Journal    
DOI: 10.3233/jcm-2004-4319     Document Type: Article

References (63)

1. R.P. Andres, R.S. Averback, W.L. Brown, L.E. Brus, W.A. Goddard III, A. Kaldor, S.G. Louie, M. Moscovits, P.S. Peercy, S.J. Riley, R.W. Siegel, F. Spaepen and Y Wang, Research opportunities on clusters and cluster-assembled materials: A Department of Energy, Council on Materials Science, J. Mater. Res. 4 (1989), 704-736.
2. M.F. Jarrold, Nanosurface chemistry on size-selected silicon clusters, Science 252 (1991), 1085-1092.
3. 2-12 clusters, Phys. Rev. Lett. 54 (1985), 2246-2249.
4. P. Jena, B.K. Rao and S.N. Khanna, eds, Physics and Chemistry of Small Clusters, Plenum, New York, 1987.
5. J.R. Chelikowsky and S.G. Louie, eds, Quantum Theory of Real Materials, Kluwer, New York, 1996.
6. J.M. Alford, R.T. Laaksonen and R.E. Smalley, Ammonia chemisorption studies on silicon cluster ions, J. Chem. Phys. 94 (1990), 2618-2630.
7. E.C. Honea, A. Ogura, CA. Murray, K. Raghavachari, W.O. Sprenger, M.F. Jarrold and W.L. Brown, Raman spectra of size-selected silicon clusters and comparison with calculated structures, Nature (London) 366 (1993), 42-44.
8. O. Cheshnovsky, S.H. Yang, C.L. Pettiette, M.J. Craycraft, Y Liu and R.E. Smalley, Ultraviolet photoelectron spectroscopy of semiconductor clusters: Silicon and germanium, Chem. Phys. Lett. 138 (1987), 119-124.
9. J.R. Chelikowsky, K.M. Glassford and J.C. Phillips, Interatomic force fields for silicon microclusters, Phys. Rev. B 44 (1991), 1538-1545.
10. J.C. Grossman and L. Mitaß, Quantum Monte Carlo determination of electronic and structural properties of Sin clusters (n ÏÏ 20), Phys. Rev. Lett. 74 (1995), 1323-1326.
11. J.C. Phillips, Electron-correlation energies and the structure of Si13, Phys. Rev. B 47 (1993), 14132-14135.
12. K. Jackson, M. Pederson, C.-Z. Wang and K.-M. Ho, Calculated polarizabilities of intermediate-size Si clusters, Phys. Rev. A 59 (1999), 3685-3689.
13. K. Deng, J. Yang and C.T. Chan, Calculated polarizabilities of small Si clusters, Phys. Rev. A 61 (2000), 025201-1-4.
14. K. Deng, J. Yang, L. Yuan and Q. Zhu, Hybrid density-functional study of Si13 clusters, Phys. Rev. A 62 (2000), 045201-1-4.
15. U. Hohm, D. Goebel, P. Karamanis and G. Maroulis, Electric dipole polarizability of As4, a challenging problem for both experiment and theory, J. Phys. Chem. A 102 (1998), 1237-1240.
16. L. Brus, Electronic wave functions in semiconductor clusters: Experiment and theory, J. Phys. Chem. 90 (1986), 2555-2560.
17. Y. Kayanuma, Quantum-size effects of interacting electrons and holes in semiconductor microcrystals with spherical shape, Phys. Rev. B 38 (1988), 9797-9805.
18. R.W. Siegel, S. Ramasamy, H. Hahn, Z. Li, T. Lu and R. Gronsky, Synthesis, characterization, and properties of nanophase titanium dioxide, J. Mater. Res. 3 (1988), 1367-1372.
19. A.P. Alivisatos, Semiconductor clusters, nanocrystals, and quantum dots, Science 271 (1996), 933-937.
20. R. Schäfer, S. Schlecht, J. Woenckhaus and J.A. Becker, Polarizabilities of isolated semiconductor clusters, Phys. Rev. Lett. 76 (1996), 471-474.
21. C. Voisin, A. Cartier and J.-L. Rivail, Computation of accurate electronic molecular polarizabilities, J. Phys. Chem. 96 (1992), 7966-7971.
22. C. Voisin and A. Cartier, Determination of distributed polarizabilities to be used for peptide modeling, J. Mol. Struct. (Theochem) 286 (1993), 35-45.
23. m clusters, Microelectron. Eng. 51-52 (2000), 613-626.
24. F. Torrens, Molecular polarizability of Sc and C (fullerene and graphite) clusters, Molecules 6 (2001), 496-509.
25. m clusters, Nanotechnology 13 (2002), 433-438.
26. F. Torrens, Molecular polarizability of fullerenes and endohedral metallofullerenes, J. Phys. Org. Chem. 15 (2002), 742-749.
27. L. Silberstein, Molecular refractivity and atomic interaction, Philos. Mag. 33 (1917), 92-128.
28. L. Silberstein, Dispersion and the size of molecules of hydrogen, oxygen, and nitrogen, Philos. Mag. 33 (1917), 215-222.
29. L. Silberstein, Molecular refractivity and atomic interaction. II, Philos. Mag. 33 (1917), 521-533.
30. J. Applequist, J.R. Carl and K.-K. Fung, An atom dipole interaction model for molecular polarizability. Application to polyatomic molecules and determination of atom polarizabilities, J. Am. Chem. Soc. 94 (1972), 2952-2960.
31. J. Applequist, Atom charge transfer in molecular polarizabilities. Application of the Olson-Sundberg model to aliphatic and aromatic hydrocarbons, J. Phys. Chem. 97 (1993), 6016-6023.
32. B.T. Thole, Molecular polarizabilities calculated with a modified dipole interaction, Chem. Phys. 59 (1981), 341-350.
33. L. Jensen, P.-O. Åstrand, K.O. Sylvester-Hvid and K.V. Mikkelsen, Frequency-dependent molecular polarizability calculated within an interaction model, J. Phys. Chem. A 104 (2000), 1563-1569.
34. K.J. Miller, Calculation of the molecular polarizability tensor, J. Am. Chem. Soc. 112 (1990), 8543-8551.
35. K.J. Miller, Additivity methods in molecular polarizability, J. Am. Chem. Soc. 112 (1990), 8533-8542.
36. F. Torrens, J. Sánchez-Marín, I. Nebot-Gil, Interacting induced dipoles polarization model for molecular polarizabilities. Reference molecules, amino acids and model peptides, J. Mol. Struct. (Theochem) 463 (1999), 27-39.
37. R.R. Birge, Calculation of molecular polarizabilities using an anisotropic atom point dipole interaction model which includes the effect of electron repulsion, J. Chem. Phys. 72 (1980), 5312-5319.
38. R. Fletcher and M.J.D. Powell, A rapidly converging descent method for minimization, Comput. J. 6 (1963), 163-168.
39. J. Applequist, An atom dipole interaction model for molecular optical properties, Acc. Chem. Res. 10 (1977), 79-85.
40. R.S. Mulliken, A new electroaffinity scale; together with the data on valence states and on valence ionization potentials and electron affinities, J. Chem. Phys. 2 (1934), 782-793.
41. J.E. Huheey, The electronegativity of groups, J. Phys. Chem. 69 (1965), 3284-3291.
42. R.T. Sanderson, An interpretation of bond lengths and classification of bonds, Science 114 (1951), 670-672.
43. R.S. Mulliken, C.A. Rieke, D. Orloff and H. Orloff, Formulas and numerical tables for overlap integrals, J. Chem. Phys. 17 (1949), 1248-1267.
44. C. Joachim, G. Treboux and H. Tang, in: Molecular Electronics: Science and Technology, AIP Conference Proceedings, Vol. 262, AIP, New York, 1992, pp. 107-117.
45. H. Margenau and G.M. Murphy, eds, The Mathematics of Physics and Chemistry, van Nostrand-Reinhold, New York, 1964.
46. A.I. Vogel, Physical properties and chemical constitution. XXIII Miscellaneous compounds. Investigation of the so-called coördinate or dative link in esters of oxy acids and in nitro paraffins by molecular refractivity determinations. Atomic, structural, and group parachors and refractivities, J. Chem. Soc. (1948), 1833-1855.
47. N. Gresh, P. Claverie and A. Pullman, Intermolecular interactions: Reproduction of the results of ab initio supermolecule computations by an additive procedure, Int. J. Quantum Chem., Symp. 13 (1979), 243-253.
48. 2 torsional terms, J. Am. Chem. Soc. 99 (1977), 8127-8134.
49. N.L. Allinger and Y.H. Yuh, MM2, QCPE Program No. 395, 1980.
50. G. Némethy, M.S. Pottle and H.A. Scheraga, Energy parameters in polypeptides. 9. Updating of geometrical parameters, nonbonded interactions, and hydrogen bond interactions for the naturally occurring amino acids, J. Phys. Chem. 87 (1983), 1883-1887.
51. G. Némethy, M.S. Pottle and H.A. Scheraga, ECEPP2, QCPE Program No. 454, 1983.
52. M.J. Sippl, G. Némethy and H.A. Scheraga, Intermolecular potentials from crystal data. 6. Determination of empirical potentials for O-H. . . O=C hydrogen bonds from packing configurations, J. Phys. Chem. 88 (1984), 6231-6233.
53. F. Torrens, M. Ruiz-López, C. Cativiela, J.I. García and J.A. Mayoral, Conformational aspects of some asymmetric Diels-Alder reactions. A molecular mechanics + polarization study, Tetrahedron 48 (1992), 5209-5218.
54. F. Torrens, J. Sánchez-Marín and J.-L. Rivail, Interacting induced dipoles polarization in a force field for dipeptide models (glycine derivative), An. Fís. (Madrid) 90 (1994), 197-204.
55. F. Torrens, Polarization force fields for peptides implemented in ECEPP2 and MM2, Mol. Simul. 24 (2000), 391-410.
56. II-CO and FeIII-CN complexes of hemoprotein models, Polyhedron 22 (2003), 1091-1098.
57. 2, CO and CN binding to hemoprotein models, Int. J. Quantum Chem 99 (2004), 963-971.
58. III-CN complexes of hemoprotein models, Int. J. Mol. Sci., submitted for publication.
59. J.R. Chelikowsky, The electronic and structural properties of semiconductor clusters and nanostructures, University of Minnesota, Supercomputing Institute, Research Report 97/132, 1997.
60. A. Stathopoulos, S. Ö güt, Y. Saad, J. Chelikowsky and H. Kim, Parallel methods and tools for predicting material properties, Comput. Sci. Eng. 2(4) (2000), 19-32.
61. W.A. de Heer, The physics of simple metal clusters: Experimental aspects and simple models, Rev. Mod. Phys. 65 (1993), 611-675.
62. M. Brack, The physics of simple metal clusters: Self-consistent jellium model and semiclassical approaches, Rev. Mod. Phys. 65 (1993), 677-732.
63. D.M. Bishop, Molecular vibrational and rotational motion in static and dynamic electric fields, Rev. Mod. Phys. 62 (1990), 343-374.