Application of screened hybrid density functional theory to ammonia decomposition on silicon

Journal of Physical Chemistry C

Volumn 116, Issue 50, 2012, Pages 26396-26404

  Sniatynsky, Richard ^a   Janesko, Benjamin G ^a   El Mellouhi, Fedwa ^b   Brothers, Edward N ^b  

^a TEXAS CHRISTIAN UNIVERSITY   (United States)

^b TEXAS A AND M UNIVERSITY AT QATAR   (Qatar)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA DECOMPOSITION; CCSD; COMPLETE BASIS SETS; DENSITY FUNCTIONALS; DISSOCIATION BARRIER; DISSOCIATION PATHWAYS; EXACT EXCHANGE; EXCHANGE-CORRELATIONS; FUNCTIONALS; HYBRID DENSITY FUNCTIONAL THEORY; HYBRID FUNCTIONALS; MOLECULAR ADSORPTION; SEMILOCAL FUNCTIONALS; SI(1 0 0); SOLIDS AND SURFACES;

ADSORPTION; DISSOCIATION; SILICON; SURFACE CHEMISTRY; SURFACE REACTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 84871534856     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp309185h     Document Type: Article

References (102)

1. Ertl, G. Reactions at Solid Surfaces; Wiley: Hoboken, NJ, 2009.
2. Kneipp, J.; Kneipp, H.; Kneipp, K. SERS-A single-molecule and nanoscale tool for bioanalytics Chem. Rev. 2008, 37, 1052
3. Peet, J.; Heeger, A. J.; Bazan, G. C. "Plastic" solar cells: Self-assembly of bulk heterojunction nanomaterials by spontaneous phase separation Acc. Chem. Res. 2009, 42, 1700
4. Nishi, Y.; Doering, R. Handbook of Semiconductor Manufacturing Technology; CRC Press: Boca Raton, FL, 2000; pp 324-325.
5. 2(a) species Surf. Sci. 1989, 218, 75-107
6. Zhou, X.-L.; Flores, C. R.; White, J. M. Surf. Sci. 1992, 268, L267
7. 3 on Si(100) surface Surf. Sci. 1998, 412-413, 30-41 (Pubitemid 128416732)
8. 3 on Si(100)c(4 × 2) using STM Phys. Rev. B 2003, 68, 235322-1-235322-5
9. Fattal, E.; Radeke, M. R.; Reynolds, G.; Carter, E. A. Ab Initio Structure and Energetics for the Molecular and Dissociative Adsorption of NH3 on Si(100)-2 × 1 J. Phys. Chem. B 1997, 101, 8658
10. Lu, X.; Lin, M. Reactions of some [C, N,O]-containing molecules with Si surfaces: experimental and theoretical studies Int. Rev. Phys. Chem. 2002, 21 (1) 137-184
11. 3 adsorption and dissociation on Si(100)-(2 × 1) Surf. Sci. 2000, 469, 9-20 (Pubitemid 32034667)
12. 3 on Si(100)-(2 × 1) J. Phys. Chem. B 2000, 104 (11) 2527-2533
13. 3 on the Si(100) surface Phys. Rev. B 1998, 58, 4903
14. Smedarchina, Z. K.; Zgierski, M. Z. Model, First-Principle Calculation of Ammonia Dissociation on Si(100) Surface. Importance of Proton Tunneling Int. J. Mol. Sci. 2003, 4, 445
15. 3 on Si(100)-(2 × 1): A study by first-principles ab initio and density functional theory J. Chem. Phys. 2000, 112 (5) 2444-2451
16. 3 molecules on the Si(001) surface Phys. Rev. B 2006, 73, 033303-1-033303-4
17. 3 on Si(001) Phys. Rev. B 2007, 75, 155310
18. Owen, J. H. G. Competing interactions in molecular adsorption: NH3 on Si(001) J. Phys.: Condens. Matter 2009, 21, 44301
19. 3 Decomposition on Si(100)-(2 × 1) Surface: A Quantum Chemical Cluster Model Study Chem.-Eur. J. 2002, 8 (23) 5351-5362 (Pubitemid 35453338)
20. 3 Dissociative Adsorption on Si(100)-(2 × 1) Surface: A B3LYP Quantum Chemical Cluster Model Study Bull. Chem. Soc. Jpn. 2001, 74 (5) 817-825
21. 3: A Quantum Chemical Cluster Model Study Phys. Rev. Lett. 2002, 88 (7) 076106
22. 3 on Si(001)-(2 × 1) Phys. Rev. B 1998, 58, 7944-7949
23. Ito, T.; Arakawa, H.; Shinoda, M. Thermally grown silicon nitride films for high performance MNS devices Appl. Phys. Lett. 1978, 32, 330-331
24. Neurock, M.; van Santen, R. A. Molecular Heterogeneous Catalysis: A Conceptual and Computational Approach; Wiley-VCH Verlag GmbH & Co. KGaA: Weinham, 2006.
25. Perdew, J. P.; Ruzsinszky, A.; Constantin, L. A.; Csonka, G. I.; Sun, J. Workhorse semilocal density functional for condensed matter physics and quantum chemistry Phys. Rev. Lett. 2009, 103, 026403
26. Perdew, J. P.; Schmidt, K. In Density Functional Theory and its Application to Materials; Van Doren, V.; Van Alsenoy, C.; Geerlings, P., Eds.; American Institute of Physics: Melville, NY, 2001; pp 1-20.
27. Norskov, J. K.; Bligaard, T.; Rossmeisl, J.; Christiansen, C. H. Towards the computational design of solid catalysts Nat. Chem. 2009, 1, 37
28. Mori-Sánchez, P.; Cohen, A. J.; Yang, W. Many-electron self-interaction error in approximate density functionals J. Chem. Phys. 2006, 125, 201102
29. Cremer, D. Density functional theory: coverage of dynamic and non-dynamic electron correlation effects Mol. Phys. 2001, 99, 1899-1940 (Pubitemid 35236390)
30. 3 (X = F, Cl, Br, I): A Comparative Study by Density Functional Theory and ab initio Methods J. Am. Chem. Soc. 1994, 116, 10645
31. Andersson, S.; Grüning, M. Performance of Density Functionals for Calculating Barrier Heights of Chemical Reactions Relevant to Astrophysics J. Phys. Chem. A 2004, 108, 7621
32. Riley, K. E.; Op't Holt, B. T.; Merz, K. E., Jr. Critical assessment of the performance of density functional methods for several atomic and molecular properties J. Chem. Theory Comput. 2007, 3, 407
33. Zheng, J.; Zhao, Y.; Truhlar, D. G. The DBH24/08 database and its use to assess electronic structure model chemistries for chemical reaction barrier heights J. Chem. Theory Comput. 2009, 5, 808
34. Yang, K.; Zheng, J.; Zhao, Y.; Truhlar, D. G. Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis J. Chem. Phys. 2010, 132, 164117
35. Zhao, Y.; Gonzáles-García, N.; Truhlar, D. G. Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use To Test Theoretical Methods. J. Phys. Chem. A 2005, 109, 2012-2018, 110, 4942(E) (2006).
36. Henderson, T. M.; Izmaylov, A. F.; Scuseria, G. E.; Savin, A. Assessment of a middle-range hybrid functional J. Chem. Theory Comput. 2008, 4, 1254
37. Janesko, B. G.; Scuseria, G. E. Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals J. Chem. Phys. 2008, 129, 124110
38. Perdew, J. P. Density-functional approximation for the correlation energy of the inhomogeneous electron gas Phys. Rev. A 1986, 33, 8822
39. Perdew, J. P. In Electronic structure of solids '91; Ziesche, P.; Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991.
40. 2 Dissociation on Si(001) Phys. Rev. Lett. 2002, 89, 166102
41. Dürr, M.; Raschke, M. B.; Pehlke, E.; Höfer, U. Structure Sensitive Reaction Channels of Molecular Hydrogen on Silicon Surfaces Phys. Rev. Lett. 2001, 86, 123-126 (Pubitemid 32131748)
42. Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior Phys. Rev. A 1988, 38, 3098
43. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785
44. 2 elimination from silanes J. Chem. Phys. 1996, 104, 148
45. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865-3868, 78, 1396(E) (1997).
46. Hammer, B.; Hansen, L. B.; Norskov, J. K. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Phys. Rev. B 1999, 59, 7413
47. Pozzo, M.; Alfè, D. Hydrogen dissociation on Mg(0001) studied via quantum Monte Carlo calculations Phys. Rev. B 2008, 78, 245313
48. Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids Phys. Rev. Lett. 2003, 91, 146401
49. Kanai, Y.; Takeuchi, N. Towards accurate reaction energetics for molecular line growth at surafce: Quantum Monte Carlo and density functional theory calculations J. Chem. Phys. 2009, 131, 214708
50. de Jong, G. T.; Bickelhaupt, F. M. Oxidative addition of the fluoromethane C-F bond to Pd. An ab initio benchmark and DFT validation study J. Phys. Chem. A 2005, 109, 9685
51. 4 to Pd. Performance of various density functionals Chem. Phys. 2005, 313, 261
52. de Jong, G. T.; Geerke, D. P.; Diffenbach, A.; Solá, M.; Bickelhaupt, F. M. Oxidative Addition of the Ethane C-C Bond to Pd. An ab Initio Benchmark and DFT Validation Study J. Comput. Chem. 2005, 26, 1007-1020
53. 2 J. Chem. Phys. 1997, 107, 5007-5015 (Pubitemid 127560672)
54. Becke, A. D. Simulation of delocalized exchange by local density functionals J. Chem. Phys. 2000, 112, 4020-4026
55. Civarelli, B.; Zicovich-Wilson, C. M.; Valenzaon, L.; Ugliengo, P. B3LYP augmented with an empirical dispersion term (B3LYP-D) as applied to molecular crystals CrystEngComm 2008, 10, 405-410
56. Meyer, A.; Pascale, F.; Zicovich-Wilson, C. M.; Dovesi, R. Magnetic Interactions and Electronic Structure of Uvarovite and Andradite Garnets. An Ab Initio All-Electron Simulation with the Crystal06 Program Int. J. Quantum Chem. 2010, 110, 338-351
57. Civarelli, B.; Maschio, L.; Ugliengo, P.; Zicovich-Wilson, C. M. Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term Phys. Chem. Chem. Phys. 2010, 12, 6382-6386
58. Ramírez-Solís, A.; Zicovich-Wilson, C. M.; Kirtman, B. Periodic Hartree-Fock and density functional calculations for Li-doped polyacetylene chains J. Chem. Phys. 2006, 124, 244703
59. Zicovich-Wilson, C. M.; Kirtman, B.; Civalleri, B.; Ramírez- Solís, A. Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms Phys. Chem. Chem. Phys. 2010, 12, 3289
60. Heyd, J.; Scuseria, G. E. Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional J. Chem. Phys. 2004, 121, 1187-1192
61. Marsman, M.; Paier, J.; Stroppa, A.; Kresse, G. Hybrid functionals applied to extended systems J. Phys.: Condens. Matter 2008, 20, 064201
62. Zecca, L.; Gori-Giorgi, P.; Moroni, S.; Bachelet, G. B. Local density functional for the short-range part of the electron-electron interaction Phys. Rev. B 2004, 70, 205127
63. Janesko, B. G.; Henderson, T. M.; Scuseria, G. E. Screened hybrid density functionals for solid-state chemistry and physics Phys. Chem. Chem. Phys. 2009, 11, 443-454
64. Paier, J.; Marsman, M.; Kresse, G. Why does the B3LYP hybrid functional fail for metals? J. Chem. Phys. 2007, 127, 024103
65. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 2003, 118, 8207-8215, 124, 219906 (2006).
66. Krukau, A. V.; Vydrov, O. A.; Izmaylov, A. F.; Scuseria, G. E. Influence of the exchange screening parameter on the performance of screened hybrid functionals J. Chem. Phys. 2006, 125, 224106-1-224106-5
67. Adamo, C.; Barone, V. Toward reliable density functional methods without adjustable parameters: The PBE0 model J. Chem. Phys. 1999, 110, 6158-6170
68. Ernzerhof, M.; Scuseria, G. E. Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional J. Chem. Phys. 1999, 110, 5029-5036 (Pubitemid 129615784)
69. Ernzerhof, M.; Perdew, J. P. Generalized gradient approximation to the angle- and system-averaged exchange hole J. Chem. Phys. 1998, 109, 3313-3320 (Pubitemid 128678234)
70. Henderson, T. M.; Izmaylov, A. F.; Scuseria, G. E.; Savin, A. The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals J. Chem. Phys. 2007, 127, 221103
71. Song, J.-W.; Yamashita, K.; Hirao, K. Communication: A new hybrid exchange correlation functional for band-gap calculations using a short-range Gaussian attenuation (Gaussian-Perdue-Burke-Ernzerhof) J. Chem. Phys. 2011, 135, 071103
72. Shimka, L.; Harl, J.; Kresse, G. Improved hybrid functional for solids: The HSEsol functional J. Chem. Phys. 2011, 134, 024116
73. Heyd, J.; Peralta, J. E.; Scuseria, G. E.; Martin, R. L. Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional J. Chem. Phys. 2005, 123, 174101-1-174101-8
74. Harl, J.; Kresse, G. Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory Phys. Rev. B 2008, 77, 045136
75. Jain, M.; Chelikowsky, J. R.; Louie, S. G. Reliability of hybrid functionals in predicting band gaps Phys. Rev. Lett. 2011, 107, 216806-1-216806-4
76. Stroppa, A.; Kresse, G.; Continenza, A. Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional Phys. Rev. B 2011, 83, 085201
77. Biller, A.; Tamblyn, I.; Neaton, J. B.; Kronik, L. Electronic level alignment at a metal-molecule interface from a short-range hybrid functional J. Chem. Phys. 2011, 135, 164706-1-164706-6
78. Stroppa, A.; Termentzidis, K.; Paier, J.; Kresse, G.; Hafner, J. CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set Phys. Rev. B 2007, 76, 195440
79. Zhao, Y.; Lynch, B. J.; Truhlar, D. G. Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics J. Phys. Chem. A 2004, 108, 2715-2719
80. Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 1993, 98, 5648-5652
81. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields J. Phys. Chem. 1994, 98, 11623-11627
82. Zhang, Y.; Yang, W. Comment on "Generalized Gradient Approximation Made Simple" Phys. Rev. Lett. 1998, 80, 890
83. Zhao, Y.; Truhlar, D. G. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions J. Chem. Phys. 2006, 125, 194101
84. Frisch, M. J. GAUSSIAN 09; Gaussian Inc.: Wallingford, CT, 2009.
85. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.,. Gaussian Development Version, Revision H.10; Gaussian, Inc.: Wallingford, CT, 2010.
86. Vosko, S. H.; Wilk, L.; Nusair, M. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis Can. J. Phys. 1980, 58, 1200-1211
87. Halkier, A.; Helgaker, T.; Jorgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. Basis-set convergence of the energy in molecular Hartree-Fock calculations Chem. Phys. Lett. 1998, 286 (3-4) 243-252 (Pubitemid 128181147)
88. 2O Chem. Phys. Lett. 1999, 302 (5-6) 437-446 (Pubitemid 129593885)
89. Peterson, K.; Figgen, D.; Goll, E.; Stoll, H.; Dolg, M. J. Chem. Phys. 2003, 119, 11113
90. Kudin, K. N.; Scuseria, G. E. Linear-scaling density-functional theory with Gaussian orbitals and periodic boundary conditions: Efficient evaluation of energies and forces via the fast multipole method Phys. Rev. B 2000, 61, 16440-16453
91. Kudin, K. N.; Scuseria, G. E. A fast multipole algorithm for the efficient treatment of the Coulomb problem in electronic structure calculations of periodic systems with Gaussian orbitals Chem. Phys. Lett. 1998, 289, 611
92. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553
93. Giannozzi, P. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials J. Phys.: Condens. Matter 2009, 21 (39) 395502
94. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892
95. Ultrasoft pseudopotentials Si.pbe-n-van.UPF, H-pbe-van-ak.UPF, N.pbe-van-ak.UPF were taken from www.quantum-espresso.org.
96. Henkelman, G.; Uberuaga, B. P.; Jónsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths J. Chem. Phys. 2000, 113, 9901-9904 (Pubitemid 32076883)
97. Jung, S. C.; Kang, M. H. Adsorption structure of pyrazine on Si(100): Density-functional calculations Phys. Rev. B 2009, 80, 235312
98. Heyd, J.; Scuseria, G. E. Assessment and validation of a screened Coulomb hybrid density functional J. Chem. Phys. 2004, 120, 7274
99. Petzold, V.; Bligaard, T.; Jacobsen, K. W. Construction of New Electronic Density Functionals with Error Estimation Through Fitting Top. Catal. 2012, 55, 402-417
100. Wellendorff, J.; Lundgaard, K. T.; Mogelhoj, A.; Petzold, V.; Landis, D. D.; Norskov, J. K.; Bligaard, T.; Jacobsen, K. W. Density functionals for surface science: Exchange-correlation model development with Bayseian error estimation Phys. Rev. B 2012, 85, 235149-1-235149-23
101. Lange, B.; Posner, R.; Pohl, A.; Thierfelder, C.; Grundmeier, G.; Blankenburg, S.; Schmidt, W. G. Water adsorption on hydrogenated Si(111) surfaces Surf. Sci. 2009, 603, 60-64
102. Ruzsinszky, A.; Perdew, J. P.; Csonka, G. I. Binding energy curves from nonempirical density functionals II. van der Waals bonds in rare-gas and alkaline-earth diatomics J. Phys. Chem. A 2005, 109, 11015