| Process Modeling and Diagnostics | |
| 1. | M. Meyyappan, "Modeling of a Pulsed-Power SF6 Plasma", Japanese Journal of Applied Physics, Vol. 36 (7B), pp. 4820-4823 (1997). |
| 2. | D. Hash and M. Meyyappan, "A Direct Simulation Monte Carlo Study of Flow Considerations in Plasma Reactor Development for 300 mm Processing", Journal of Electrochemical Society, Vol. 144 (11), pp. 3999-4004 (1997). |
| 3. | M. Meyyappan, "Characteristics of an Electron Cyclotron Resonance Plasma Source for the Production of Active Nitrogen Species in III-V Nitride Epitaxy", MRS Internet Journal on Nitride Semiconductor Research, Vol. 2, Article 46 (1997). |
| 4. | M. Meyyappan, "Modeling of GaN Hydride Vapor Phase Epitaxy", Journal of Vacuum Science and Technology A, Vol. 16, 2, pp. 685-688 (1998). |
| 5. | D.J. Economou, T.L. Panagopoulos, and M. Meyyappan, "Examining Scale-up and Computer Simulation in Tool Design for 300 mm Wafer Processing", Micro, pp. 101-114, July/August (1998). |
| 6. | C.H. Chang, "Diffusion Fluxes, Friction Forces, Joule Heating in Two-temperature Multicomponent Magnetohydrodynamics", Physics of Fluids (1998). |
| 7. | J. Yang, P.L.G. Ventzek, Y. Sakai, H. Date, K. Kitamori, H. Tagashira, and M. Meyyappan, "Simulations of Step Responses of Electronegative Radiofrequency Capacitively Coupled Discharges", Journal of Applied Physics, Vol. 84 (4), pp. 1848 (1998). |
| 8. | D. Bose, T.R. Govindan, and M. Meyyappan, "A Self Consistent Simulation of an Inductively Coupled Plasma Reactor", IEEE Transactions on Plasma Science, Vol. 27 (1), pp. 54-55 (1999). |
| 9. | H. Hwang, T.R. Govindan, and M. Meyyappan, "Feature Profile Evolution Simulation Using Level Set Method", Journal of Electrochemical Society, Vol. 146 (5), pp. 1889-1894 (1999). |
| 10. | D. Bose, T.R. Govindan, and M. Meyyappan, "A Continuum Model for the Inductively Coupled Plasma Reactor", Journal of Electrochemical Society, Vol. 146 (7), pp. 2705-2711 (1999). |
| 11. | C.H. Chang and D. Bose, "Viscous Effects on Motion and Heating of Electrons in Inductively Coupled Plasma Reactors", IEEE Transactions on Plasma Science, Vol. 27 (5), pp. 1310-1316 (1999). |
| 12. | D. Bose, T.R. Govindan, and M. Meyyappan, "Ion Dynamics Model for Collisionless Radiofrequency Sheaths", Journal of Applied Physics, Vol. 87 (10), pp. 7176-7184, May 2000. |
| 13. | S. Panda and D.J. Economou, "Effect of Metastable Oxygen Molecules in High Density Power-Modulated Oxygen Discharges", Journal of Applied Physics, Vol. 87 (12), pp. 8323-8333, June 2000. |
| 14. | D. B. Hash, T. Mihopoulos, T.R. Govindan, and M. Meyyappan, "Characterization of Showerhead Performance at Low Pressure," Journal of Vacuum Science and Technology B, Vol. 18 (6), pp. 2808-2813 (2000). |
| 15. | D. Bose, T.R. Govindan, and M. Meyyappan, "A Coupled Plasma and Sheath Simulation for High Density Reactors, "IEEE Transactions on Plasma Science, submitted. |
| 16. | D. B. Hash, M. Meyyappan, S.P. Sharma, D. Bose, M.V.V.S. Rao, and B.A. Cruden, "The Importance of Gas Heating in Inductively Coupled Plasmas: Simulation and Experiment, "Journal of Vacuum Science and Technology B, to appear 2001. |
| 17. | H. Hwang, D. Bose, T.R. Govindan, and M. Meyyappan, Etching in Chlorine Discharges using an Integrated Feature Evolution Plasma Model, Journal of Vacuum Science and Technology A, submitted. |
| 18. | J.S. Kim, M.V.V.S. Rao, M.A. Cappelli, S.P. Sharma, and M. Meyyappan, "Mass Spectrometric and Langmuir Probe Measurements in Inductively Coupled Plasmas in Ar, CHF3/Ar and CHF3/Ar/O2 Mixtures, Plasma Sources Science and Technology, submitted. |
| 19. | D. Bose, T.R. Govindan, and M. Meyyappan, "A Semianalytical Ion Current Model for Radiofrequency Driven Collisionless Sheaths", Journal of Applied Physics, May 2001. |
|
Computational Chemistry |
|
| 1. | C. W. Bauschlicher and H. Partridge, "The Heats of Formation of SiCln+, for n=1-4", Chemical Physics Letters, Vol. 276, pp. 47-54 (1997). |
| 2. | J. Han, R. Jaffe and D.Y. Yoon, "Conformational Characteristics of Polymethylene Chains in Melts and Phantom Chains from Molecular Dynamics and Brownian Dynamics Simulations", Macromolecules, Vol. 30, p. 7245 (1997). |
| 3. | A. Ricca and C. W. Bauschlicher, "Accurate Heats of Formation for SiFn and SiFn+, for n=1-4", Journal of Physical Chemistry, Vol. 102 (5), pp. 876-880 (1998). |
| 4. | A. Ricca and C.W. Bauschlicher, "Accurate Heats of Formation for PHn, PHn+ and PHn-", Chemical Physics Letters, Vol. 285, pp. 455-458 (1998). |
| 5. | A. Ricca and C. W. Bauschlicher, "Accurate D0 Values for SiF and SiF+", Chemical Physics Letters, Vol. 287, pp. 239-242 (1998). |
| 6. | C.W. Baushchlicher and A. Ricca, "Accurate Heats of Formation for SFn, SFn+, and SFn- for n = 1-6", Journal of Physical Chemistry, Vol. 102, pp. 4722-4727 (1998). |
| 7. | F. Dzegilenko, J.M. Bowman, and S. Carter, "Vibrational Spectrum of (CO)2 on CU (100): Quantum Calculations with 18 Coupled Modes", Vol. 109 (17), pp. 7506-7510 (1998). |
| 8. | C.W. Bauschlicher, and A. Ricca, "Atomization Energies of SO and SO2 Basis Set Extrapolation Revisited", Journal of Physical Chemistry, Vol. 102, pp. 8044-8050 (1998). |
| 9. | C.W, Bauschlicher and H. Partridge, "Do Bond Functions Help for the Calculation of Accurate Bond Energies?", Journal of Chemical Physics, Vol. 109, pp. 4707-4712 (1998). |
| 10. | D. Srivastava, T. Halicioglu, and T. Schoolcraft, " Flourination of Si(001)-2x1 Surface Near Step Edges: A Mechanism for Surface Defect Induced Etching", Journal of Vacuum Science and Technology A, Vol. 17, pp. 657 (1998). |
| 11. | W. A. Tiller, M. Friedman, R. Shaw, N. Cuendet and T. Halicioglu, "Grown-in Point Defects and Microscopic Defect Formation in CZ Silicon; I. The One-Dimensional, Steady-State Approximation", Journal of Crystal Growth, Vol. 186, p. 113 (1998). |
| 12. | J.R. Stallcop, E. Levin, and H. Partridge, "Transport Properties of Hydrogen", J. Thermophysics and Heat Transfer, Vol. 12, p. 514 (1998). |
| 13. | S. Ramalingham, D. Maroudas, E.S Aydil, and S.P. Walch, "Abstraction of Hydrogen from Hydrogen-Terminated Si(001)-(2X1) Surfaces, Surface Science, 418 (1998), L8. |
| 14. | D. Srivastava, T. Halicioglu, and T. Schoolcraft, "Flourination of Si(001)-2x1 Surface Near Step Edges: A Mechanism for Surface Defect Induced Etching", Journal of Vacuum Science and Technology A, Vol. 17, p. 657 (1999). |
| 15. | A. Ricca, "Heats of Formation for NFn (n = 1-3) and NFn+ (n = 1-3)", Chemical Physics Letters, Vol. 294, pp. 454-458 (1998). |
| 16. | H. Nishimura, W.M. Huo, M.A. Ali, and Y-K. Kim,"Electron Impact Total Ionization Cross Sections of CF4, C2F6 and C3F8", Journal of Chemical Physics, Vol. 110, pp.3811-3822 (1999). |
| 17. | A. Ricca, "Accurate Do Value for NF+", Chemical Physics Letters, Vol. 300, pp. 80-84 (1999). |
| 18. | A. Ricca, "Heats of Formation for CFn (n = 1-4), CFn+ (n = 1-4), and CFn- (n = 1-3)", Journal of Physical Chemistry, Vol. 103, pp. 1876-1879 (1999). |
| 19. | C.W. Bauschlicher, and H. Partridge, "The Atomization Energy of Mg4", Chemical Physics Letters, Vol. 300, pp. 364-368 (1999). |
| 20. | C.W. Bauschlicher, "The Heats of Formation for GaCl3 and its Fragments", Journal of Physical Chemistry Vol. 102, pp. 10424-10429 (1999). |
| 21. | C.W. Bauschlicher, C.F. Melius, and M.D. Allendorf, "Gallium Compounds, a Possible Problem for the G2 Approaches", Journal of Chemical Physics, Vol. 110, pp. 1879-1881 (1999). |
| 22. | H. Partridge and C.W. Bauschlicher, "The Dissociation Energies of He2, HeH, and ArH: a Bond Function Study", Molecular Physics, Vol. 96, pp. 705-710 (1999). |
| 23. | C.W. Bauschlicher, "The Scalar Relativistic Contribution to Ga-Halide Bond Energies of CF, CF4, and SiF4", J. Phys. Chem. A, 104, 2281 (2000). |
| 24. | C.W. Bauschlicher, "Correlation Consistent Basis Sets for In", Chemical Physics Letters, Vol. 305, pp. 446-450 (1999). |
| 25. | S. Ramalingham, D. Maroudas, E. Aydil and S.P. Walch, "Abstraction of Hydrogen by SiH3 from Hydrogen- terminated Si (001) - (2 x 1) Surfaces", Surface Science Letters, Vol. 418, pp. L8-L13 (1999). |
| 26. | C.W. Bauschlicher and A. Ricca, "Accurate Heats of Formation for BFn, BFn+, BCln, and BCln+ for n = 1-3", Journal of Physical Chemistry, Vol. 103, pp. 4313-1318 (1999). |
| 27. | C.W. Bauschlicher, "Accurate Indium Bond Energies", Journal of Physical Chemistry A, Vol. 103, pp. 6429-6432 (1999). |
| 28. | C.V. Nguyen, K.R. Carter, C.J. Hawker, J.L. Hedrick, R.L. Jaffe, R.D. Miller, J.F. Remeanar, H.W. Rhea, P.M. Rice, M.F. Toney, M. Trollsas and D.Y. Yoon, "Low-Dielectric, Nanoporous Organosilate Films Prepared via Organic/Inorganic Polymer Hybrid Templates", Chemistry of Materials, Vol. 11, pp. 3080-3085 (1999). |
| 29. | W.M. Huo and D. Brown, "Finite-element Z-matrix method: Application to electron-molecule collisions", Physical Review A, Vol 60, pp. 295-305 (1999). |
| 30. | W.M. Huo and Y.K. Kim, "Electron Collision Cross Section Data for Plasma Modeling", IEEE Transaction on Plasma Science, Vol. 27 (5), pp. 1225-1240 (1999). |
| 31. | C.W. Bauschlicher, "TiCl, TiH and TiH+ Bond Energies, a Test of a Correlation Consistent Ti Basis Set", Theoretical Chemical Accounts, Vol. 103, pp. 141-145 (1999). |
| 32. | T. Halicioglu and D. Srivastava, "Energetics for Bonding and Detachment Steps in Etching of Si and Cl", Surface Science, Vol. 437, pp. L773-L778 (1999). |
| 33. | T. Halicioglu and D.M. Barnett, "Formation and Migration Energies in Silicon Under Strain Conditions", Surface Science, Vol. 441, pp. 265-269 (1999). |
| 34. | A. Ricca and C.W. Bauschlicher, "Heats of Formation for GeHn (n = 1-4) and Ge2Hn (n = 1-6), Journal of Physical Chemistry A, Vol. 103 (50), pp. 11121-11125 (1999). |
| 35. | B.L. Peko, I.V. Dyakov, R.L. Champion, M.V.V.S. Rao, and J.K. Olthoff, "Ion-molecule Reactions and Ion Energies in a CF4 Discharge", Physical Review E, Vol. 60 (6), pp. 7449-7456 (1999). |
| 36. | M.D. Allendorf, C.F. Melius, and C.W. Bauschlicher, "Heats of formation and bond energies in group III compounds", J. Phys. IV (France) Vol. 9, pp. 23-31, (1999). |
| 37. | C.W. Bauschlicher, J.M.L. Martin, and P.R. Taylor, "The boron heat of formation revisited: relativistic effects on the BF3 atomization energy", J. Phys. Chem. A, Vol. 103, pp. 7715-7718 (1999). |
| 38. | C.W. Bauschlicher, ``Heats of formation for POn and POnH, n=1-3" J. Phys. Chem. A Vol. 103, pp. 11126-11129 (1999). |
| 39. | C.W. Bauschlicher and A. Ricca, ``The heat of formation of C2F4" Chem. Phys. Lett. Vol. 315, pp. 449-453 (1999). |
| 40. | T. Halicioglu, "Calculation of Energy Barriers for the Chlorine Etching of Si(100) Surface with Step Edges," Surface Science, Vol. 445, p. 53 (2000). |
| 41. | C.W. Bauschlicher, "The scalar relativistic contribution to the atomization energies of CF, CF4, and SiF4", J. Phys. Chem. A, in press. |
| 42. | C.W. Bauschlicher, M. Zhou, and L. Andrews, "A study of the products of the reaction of phosphorus and dioxygen", J. Phys. Chem. A, 104, 3566 (2000). |
| 43. | C.W. Bauschlicher and A. Ricca, "Heats of formation for CnFm, CnFm+, CHFm, and CHFm+" J Phys. Chem. A, 104, 4581(2000). |
| 44. | E. Levin, J.R. Stallcop, and H. Partridge, "Transport Properties of Boron and Aluminum", Theoretical Chemical Accounts, in Press. |
| 45. | A. Ricca, "Reactivity of CFn (n=1-3) species with a silica surface" Surface Science, in press. |
| 46. | W.M. Huo and Y.K. Kim, "Use of relativistic effective core potentials in the calculation of total electron-impact ionization cross sections", Chem. Phys. Lett. in press. |
| 47. | K.G. Dyall, "Bond dissociation energies of the tungsten fluorides and their singly-charged ions: a density functional survery", J. Phys. Chem., submitted. |
| 48. | S.P. Walch and C.E. Dateo,"Thermal decomposition pathways and rates for silane, chlorosilane, dichlorosilane, and trichlorosilane," J. Phys. Chem. A, Vol. 104, p. 4077-4083 (2000). |
| 49. | C. W. Bauschlicher and A. Ricca,``Heats of Formation for Cyclic C4Fn, n=4-8, and their Cations", J. Phys. Chem. 104, 9026 (2000). |
| 50. | C.W. Bauschlicher, ``The TaFn and TaCln, for n=1-5, atomization energies", J. Phys. Chem. A, 104, 5843 (2000). |
| 51. | J.-M. L. Martin, C. W. Bauschlicher and A. Ricca,"On the Integration Accuracy in Molecular Density Functional Theory Calculations using Gaussian Basis Sets", Comput. Phys. Commun. 133, 189 (2001). |
| 52. | A. Ricca, "Heats of formation for ClFn (n=1-3)", Chem. Phys. Lett., submitted. |
| 53. | J.R. Stallcop, H. Partridge, A. Pradhan, and E. Levin, "Potential Energies, Transport Cross Sections, and Collision Integrals for Interactions of Carbon and Nitrogen Atoms", Journal of Thermophysics and Heat Transfer, submitted. |
| 54. | T. Halicioglu, "Chlorination of Si surfaces under strain conditions", Journal of Vacuum Science and Technology, submitted. |
| 55. | T. Halicioglu and D. Srivastava, "Energetics for Bonding and Detachment Steps in Etching of Si by Cl", Surface Science, Vol. 437, p. L773 (1999). |
| 56. | S.P. Walch and C.E. Dateo, "Thermal Decomposition Pathways and Rates for Silane, Chlorosilane, Dichlorsilane, and Trichlorosilane", resubmitted to J. Phys. Chem. |
| 57. | S. P. Walch and C.E. Dateo, "Thermal Decomposition Pathways and Rates for Dimethylaluminum Hydride", submitted to J. Phys. Chem. |
| 58. | S.P. Walch, "Computed Energetics for Etching of the Si100 Surface by F and Cl Atoms", submitted to Surface Science. |
| 59. | S.P. Walch, W.A. Goddard III, and T. Cagin, "Computational Studies of the Interaction of H/H2 with Diamond and Silicon Surfaces", submitted to Surface Science. |
| 60. | S.P. Walch, "Thermochemistry of Cu (C3H3O2)-L, L=C2H2, C2H4, C2H3SiH3, 1-5-cyclooctadiene, and PH3", submitted to J. Phys. Chem. |
| 61. | S.P. Walch, "On the Reaction of TiCl with SiH4/SiCl2H2", submitted to J. Phys. Chem. |
| 62. | S.P. Walch, S. Ramalingham, E.S Aydil, and D. Maroudas, "Mechanism and Energetics of Dissociative Adsorption of SiH3 on the Hydrogen-terminated Si(001)-(2X1) Surface", Chem. Phys. Lett., in press. |
| 63. | S.P. Walch, S. Ramalingham, E.S Aydil, and D. Maroudas, "Mechanism and Energetics of SiH3 Adsorption on the Pristine Si(001)-(2X1) Surface", to be submitted to Chem. Phys. Lett. |
| 64. | M. Zhou, L. Andrews, and C. W. Bauschlicher,``Infrared Spectra and Density Functional Calculations on Binary Unsaturated Transition Metal Carbonyl Cations, Neutrals and Anions", submitted to Chem. Rev. |
| 65. | J. Chang, J. Han, R.L. Jaffe, L. Yang, and D.Y. Yoon, "Structure and Properties of Polymethylene Melt Surfaces from Molecular Dynamics Simulation", submitteed to Journal of Chemical Physics. |
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