Density functional theory study of RhnS0,± and Rhn+10,± (n = 1-9)

Journal of Physical Chemistry A

Volumn 118, Issue 24, 2014, Pages 4278-4287

  Lecours, Michael J ^a   Chow, W C Theodore ^a   Hopkins, W Scott ^a  

^a UNIVERSITY OF WATERLOO   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; SULFUR;

CLUSTER STRUCTURE; DENSITY FUNCTIONAL THEORY STUDIES; DENSITY-FUNCTIONAL LEVEL; ELECTRON DENSITY DELOCALIZATION; ELECTRON DETACHMENT ENERGIES; FRAGMENTATION CHANNELS; SPIN MULTIPLICITY; UV-VISIBLE SPECTRA;

RHODIUM;

EID: 84902957075     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp412457m     Document Type: Article

References (95)

1. Beyer, M. K.; Knickelbein, M. B. Electric Deflection Studies of Rhodium Clusters J. Chem. Phys. 2007, 126, 104301
2. Cox, A. J.; Louderback, J. G.; Apsel, S. E.; Bloomfield, L. A. Magnetism in 4d-Transition Metal-Clusters Phys. Rev. B 1994, 49, 12295-12298
3. Knickelbein, M. B.; Yang, S.; Riley, S. J. Near-threshold Photoionization of Nickel Clusters-Ionization-potentials for Ni-3 to Ni-90 J. Chem. Phys. 1990, 93, 94-104
4. Reddy, B. V.; Nayak, S. K.; Khanna, S. N.; Rao, B. K.; Jena, P. Electronic Structure and Magnetism of Rh-n (n = 2-13) Clusters Phys. Rev. B 1999, 59, 5214-5222
5. Yang, S.; Knickelbein, M. B. Photoionization Studies of Transition-metal Clusters-Ionization-potentials for FeN and CoN J. Chem. Phys. 1990, 93, 1533-1539
6. Adlhart, C.; Uggerud, E. Mechanisms of Catalytic Dehydrogenation of Alkanes by Rhodium Clusters Rh-n(+) Probed by Isotope Labelling Int. J. Mass Spectrom. 2006, 249, 191-198
7. Hamilton, S. M.; Hopkins, W. S.; Harding, D. J.; Walsh, T. R.; Gruene, P.; Haertelt, M.; Fielicke, A.; Meijer, G.; Mackenzie, S. R. Infrared Induced Reactivity on the Surface of Isolated Size-Selected Clusters: Dissociation of N2O on Rhodium Clusters J. Am. Chem. Soc. 2010, 132, 1448-1449
8. Harding, D. J.; Walsh, T. R.; Hamilton, S. M.; Hopkins, W. S.; Mackenzie, S. R.; Gruene, P.; Haertelt, M.; Meijer, G.; Fielicke, A. Communications: The Structure of Rh-8(+) in the Gas Phase J. Chem. Phys. 2010, 132, 011101
9. Adlhart, C.; Uggerud, E. C-H Activation of Alkanes on Rh-n(+) (n=1-30) Clusters: Size Effects on Dehydrogenation J. Chem. Phys. 2005, 123, 214709
10. Harding, D.; Ford, M. S.; Walsh, T. R.; Mackenzie, S. R. Dramatic Size Effects and Evidence of Structural Isomers in the Reactions of Rhodium Clusters, Rh-n(±), with Nitrous Oxide Phys. Chem. Chem. Phys. 2007, 9, 2130-2136
11. Aguilera-Granja, F.; Rodriguez-Lopez, J. L.; Michaelian, K.; Berlanga-Ramirez, E. O.; Vega, A. Structure and Magnetism of Small Rhodium Clusters Phys. Rev. B 2002, 66, 224410
12. Beltran, M. R.; Zamudio, F. B.; Chauhan, V.; Sen, P.; Wang, H. P.; Ko, Y. J.; Bowen, K. Ab Initio and Anion Photoelectron Studies of Rh-n (n=1-9) Clusters Eur. Phys. J. D 2013, 67, 1-8
13. Chien, C. H.; Blaisten-Barojas, E.; Pederson, M. R. Magnetic and Electronic Properties of Rhodium Clusters Phys. Rev. A 1998, 58, 2196-2202
14. Chien, C. H.; Blaisten-Barojas, E.; Pederson, M. R. Many-body Potential and Structure for Rhodium Clusters J. Chem. Phys. 2000, 112, 2301-2307
15. Harding, D.; Mackenzie, S. R.; Walsh, T. R. Structural Isomers and Reactivity for Rh-6 and Rh-6(+) J. Phys. Chem. B 2006, 110, 18272-18277
16. Harding, D. J.; Mackenzie, S. R.; Walsh, T. R. Density Functional Theory Calculations of Vibrational Spectra of Rhodium Oxide Clusters Chem. Phys. Lett. 2009, 469, 31-34
17. Romo-Avila, S. L.; Guirado-Lopez, R. A. Adsorption of Nitric Oxide on Small Rh-n(±) Clusters: Role of the Local Atomic Environment on the Dissociation of the N-O Bond J. Phys. Chem. A 2012, 116, 1059-1068
18. Tian, F.-Y.; Shen, J. Density-functional Study of CO Adsorbed on Rh < sub > N (N = 2-19) Clusters Chin. Phys. B 2011, 20, 123101
19. Torres, M. B.; Aguilera-Granja, F.; Balbas, L. C.; Vega, A. Ab Initio Study of the Adsorption of NO on the Rh-6(+) Cluster J. Phys. Chem. A 2011, 115, 8350-8360
20. Xie, H. J.; Ren, M.; Lei, Q. F.; Fang, W. J.; Ying, F. Explore the Catalytic Reaction Mechanism in the Reduction of NO by CO on the Rh-7(+) Cluster: A Quantum Chemical Study J. Phys. Chem. C 2012, 116, 7776-7781
21. Gandhi, H. S.; Graham, G. W.; McCabe, R. W. Automotive Exhaust Catalysis J. Catal. 2003, 216, 433-442
22. Harding, D. J.; Gruene, P.; Haertelt, M.; Meijer, G.; Fielicke, A.; Hamilton, S. M.; Hopkins, W. S.; Mackenzie, S. R.; Neville, S. P.; Walsh, T. R. Probing the Structures of Gas-phase Rhodium Cluster Cations by Far-infrared Spectroscopy J. Chem. Phys. 2010, 133, 214304
23. Bae, Y. C.; Kumar, V.; Osanai, H.; Kawazoe, Y. Cubic Magic Clusters of Rhodium Stabilized with Eight-center Bonding: Magnetism and Growth Phys. Rev. B 2005, 72, 125427
24. Bae, Y. C.; Osanai, H.; Kumar, V.; Kawazoe, Y. Nonicosahedral Growth and Magnetic Behavior of Rhodium Clusters Phys. Rev. B 2004, 70, 195413
25. Da Silva, J. L. F.; Piotrowski, M. J.; Aguilera-Granja, F. Hybrid Density Functional Study of Small Rh-n (n=2-15) Clusters Phys. Rev. B 2012, 86, 125430
26. Kittel, C. Introduction to Solid State Physics; 7 th ed.; John Wiley & Sons: New York, 1996.
27. Balasubramanian, K.; Liao, D. W. Spectroscopic Properties of Low-lying Electronic States of Rh2 J. Phys. Chem. 1989, 93, 3989-3992
28. Illas, F.; Rubio, J.; Canellas, J.; Ricart, J. M. Electronic-structure of Rh, RhH, and Rh2 as Derived from Ab Initio Configuration-interaction Calculations J. Chem. Phys. 1990, 93, 2603-2610
29. Dai, D.; Balasubramanian, K. High-spin Electronic States of the Rhodium Trimer (Rh3) Chem. Phys. Lett. 1992, 195, 207-213
30. Dai, D.; Balasubramanian, K. Electronic States of Rh-4 Chem. Phys. Lett. 1996, 263, 703-709
31. Das, K. K.; Balasubramanian, K. Potential-energy Surfaces of 8 Low-lying Electronic States of Rh-3 J. Chem. Phys. 1990, 93, 625-632
32. Majumdar, D.; Balasubramanian, K. Theoretical Study of the Electronic States of Rh-5 J. Chem. Phys. 1997, 106, 4053-4060
33. Majumdar, D.; Balasubramanian, K. Theoretical Study of the Electronic States of Rh-n(+) (n=3-5) J. Chem. Phys. 1998, 108, 2495-2503
34. Mosch, C.; Koukounas, C.; Bacalis, N.; Metropoulos, A.; Gross, A.; Mavridis, A. Interaction of Dioxygen with Al Clusters and Al(111): A Comparative Theoretical Study J. Phys. Chem. C 2008, 112, 6924-6932
35. Anderson, M. L.; Ford, M. S.; Derrick, P. J.; Drewello, T.; Woodruff, D. P.; Mackenzie, S. R. Nitric Oxide Decomposition on Small Rhodium Clusters, Rh-n(±) J. Phys. Chem. A 2006, 110, 10992-11000
36. Ford, M. S.; Anderson, M. L.; Barrow, M. P.; Woodruff, D. P.; Drewello, T.; Derrick, P. J.; Mackenzie, S. R. Reactions of Nitric Oxide on Rh-6(+) Clusters: Abundant Chemistry and Evidence of Structural Isomers Phys. Chem. Chem. Phys. 2005, 7, 975-980
37. Hamilton, S. M.; Hopkins, W. S.; Harding, D. J.; Walsh, T. R.; Haertelt, M.; Kerpal, C.; Gruene, P.; Meijer, G.; Fielicke, A.; Mackenzie, S. R. Infrared-Induced Reactivity of N2O on Small Gas-Phase Rhodium Clusters J. Phys. Chem. A 2011, 115, 2489-2497
38. Hermes, A. C.; Hamilton, S. M.; Hopkins, W. S.; Harding, D. J.; Kerpal, C.; Meijer, G.; Fielicke, A.; Mackenzie, S. R. Effects of Coadsorbed Oxygen on the Infrared Driven Decomposition of N2O on Isolated Rh-5(+) Clusters J. Phys. Chem. Lett. 2011, 2, 3053-3057
39. Piotrowski, M. J.; Piquini, P.; Zeng, Z. H.; Da Silva, J. L. F. Adsorption of NO on the Rh-13, Pd-13, Ir-13, and Pt-13 Clusters: A Density Functional Theory Investigation J. Phys. Chem. C 2012, 116, 20540-20549
40. Xie, H. J.; Ren, M.; Lei, Q. F.; Fang, W. J. Nitric Oxide Adsorption and Reduction Reaction Mechanism on the Rh-7(+) Cluster: A Density Functional Theory Study J. Phys. Chem. A 2011, 115, 14203-14208
41. Aviles, R.; Poulain, E.; Olvera-Neria, O.; Bertin, V. The Spin Significance in the Capture and Activation of N2O by Small Rh Nanoparticles J. Mol. Catal. A: Chem. 2013, 376, 22-33
42. Imamura, K.; Matsushima, T. N-2 Desorption in the Isothermal Decomposition of N2O on Rh(110) at Low Temperatures Catal. Lett. 2004, 97, 197-202
43. Kokalj, A.; Matsushima, T. A Density-functional Theory Study of the Interaction of N2O with Rh(110) J. Chem. Phys. 2005, 122, 034708
44. Liu, S. W.; Horino, H.; Kokalj, A.; Rzeznicka, I.; Imamura, K.; Ma, Y. S.; Kobal, I.; Ohno, Y.; Hiratsuka, A.; Matsushima, T. N-2 Desorption in the Decomposition of Adsorbed N2O on Rh(110) J. Phys. Chem. B 2004, 108, 3828-3834
45. Matsushima, T. N-2 Desorption in Thermal N2O Decomposition on Rh(100) J. Phys. Chem. C 2007, 111, 6422-6427
46. Matsushima, T. N-2 Emission in NO and N2O Reduction on Rh(100) and Rh(110) Phys. Chem. Chem. Phys. 2007, 9, 3031-3042
47. Matsushima, T.; Nakagoe, O.; Shobatake, K.; Kokalj, A. The Collimation Angle Shift of Desorbing Product N-2 in a Steady-state N2O+CO Reaction on Rh(110) J. Chem. Phys. 2006, 125, 133402
48. Paul, J. F.; Perez-Ramirez, J.; Arnple, F.; Ricart, J. M. Theoretical Studies of N2O Adsorption and Reactivity to N-2 and NO on Rh(111) J. Phys. Chem. B 2004, 108, 17921-17927
49. Rzeznicka, I. I.; Ma, Y. S.; Cao, G. Y.; Matsushima, T. Removal Pathways of Surface Nitrogen in a Steady-state NO Plus CO Reaction on Pd(110) and Rh(110): Angular and Velocity Distribution Studies J. Phys. Chem. B 2004, 108, 14232-14243
50. Wehner, S.; Paffett, M. T.; Zaera, F. Molecular Beam Studies of the Kinetics of the Thermal Conversion of N2O on Rh(111) Single-crystal Surfaces J. Phys. Chem. B 2004, 108, 18683-18692
51. Zhdanov, V. P.; Matsushima, T. Simulation of Thermal Desorption Spectra of N-2 Observed During N2O Decomposition on Rh(110) Surf. Sci. 2005, 583, 253-264
52. Zhdanov, V. P.; Matsushima, T. Simulation of Thermal Desorption Spectra of N-2 Observed During N2O Decomposition on Rh(100) Surf. Sci. 2007, 601, 2373-2377
53. Hegedus, L. L.; McCabe, R. W. Catalyst Poisoning Catal. Rev. 1981, 23, 377-476
54. Cimino, S.; Mancino, G.; Lisi, L. Sulphur Tolerance of a P-doped Rh/gamma-Al2O3 Catalyst During the Partial Oxidation of Methane to Syngas Appl. Catal., B 2013, 138, 342-352
55. Machida, M.; Murakami, K.; Hinokuma, S.; Uemura, K.; Ikeue, K.; Matsuda, M.; Chai, M. R.; Nakahara, Y.; Sato, T. AlPO4 as a Support Capable of Minimizing Threshold Loading of Rh in Automotive Catalysts Chem. Mater. 2009, 21, 1796-1798
56. Ni, B.; Kramer, J. R.; Werstiuk, N. H. An Ab Initio and AIM Study on the Molecular Structure and Stability of Small Cu(x)Sy(-) Clusters J. Phys. Chem. A 2003, 107, 8949-8954
57. Ni, B.; Kramer, J. R.; Werstiuk, N. H. Atoms in Molecules Computational Study on the Molecular Structure of (Cu2S)n Clusters J. Phys. Chem. A 2003, 107, 2890-2897
58. Pedicini, A. F.; Reber, A. C.; Khanna, S. N. The Effect of Sulfur Covalent Bonding on the Electronic Shells of Silver Clusters J. Chem. Phys. 2013, 139 (164317) 164311-164318
59. Bagatur'yants, A. A.; Safonov, A. A.; Stoll, H.; Werner, H. J. Ab Initio Relativistic Pseudopotential Study of Small Silver and Gold Sulfide Clusters (M2S)(n), n = 1 and 2 J. Chem. Phys. 1998, 109, 3096-3107
60. Wen, H.; Liu, Y. R.; Huang, T.; Xu, K. M.; Zhang, W. J.; Huang, W.; Wang, L. S. Observation of Linear to Planar Structural Transition in Sulfur-doped Gold Clusters: AuxS- (x=2-5) J. Chem. Phys. 2013, 138 (174303) 174301-174309
61. Woldeghebriel, H.; Kshirsagar, A. How Cationic Gold Clusters Respond to a Single Sulfur Atom J. Chem. Phys. 2007, 127 (224708) 224701-224709
62. He, S. G.; Xie, Y.; Guo, Y. Q.; Bernstein, E. R. Formation, Detection, and Stability Studies of Neutral Vanadium Sulfide Clusters J. Chem. Phys. 2007, 126 (194315) 194311-194319
63. Patterson, M. J.; Lightstone, J. M.; White, M. G. Structure of Molybdenum and Tungsten Sulfide M(x)S(y)(+) Clusters: Experiment and DFT Calculations J. Phys. Chem. A 2008, 112, 12011-12021
64. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian 09, Revision D.01; Gaussian, Inc.: Wallingford, CT, 2009.
65. Wiberg, K. B.; Rablen, P. R. Comparison of Atomic Charges Derived via Different Procedures J. Comput. Chem. 1993, 14, 1504-1518
66. Wales, D. J.; Doye, J. P. K. Global Optimization by Basin-hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 atoms J. Phys. Chem. A 1997, 101, 5111-5116
67. Wales, D. J. Energy Landscapes with Applications to Clusters, Biomolecules and Glasses; Cambridge University Press: Cambridge, U.K., 2003.
68. Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M.; UFF, A. Full Periodic-table Force-field for Molecular Mechanics and Molecular Dynamics Simulations J. Am. Chem. Soc. 1992, 114, 10024-10035
69. Aguilera-Granja, F.; Vega, A.; Rogan, J.; Orellana, W.; Garcia, G. Magnetic Properties of Pd Atomic Clusters from Different Theoretical Approaches Eur. Phys. J. D 2007, 44, 125-131
70. Aguilera-Granja, F.; Balbas, L. C.; Vega, A. Study of the Structural and Electronic Properties of Rh-N and Ru-N Clusters (N < 20) within the Density Functional Theory J. Phys. Chem. A 2009, 113, 13483-13491
71. Li, R. H.; Balfour, W. J.; Hopkins, W. S.; Adam, A. G. A Visible Spectrum of Jet-cooled Rhodium Monosulfide J. Mol. Spectrosc. 2005, 234, 211-215
72. Handbook of Chemistry and Physics, 94 th ed.; Haynes, W. H., Ed.; CRC Press: Boca Raton, FL, 2013.
73. Adamo, C.; Barone, V. Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0Model J. Chem. Phys. 1999, 110, 6158-6170
74. Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic-Behaviour Phys. Rev. A 1988, 38, 3098-3100
75. Becke, A. D. Density-Functional Thermochemistry 0.3. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
76. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
77. Tao, J. M.; 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
78. Zhang, G.; Musgrave, C. B. Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations J. Phys. Chem. A 2007, 111, 1554-1561
79. 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
80. Hybertsen, M. S.; Louie, S. G. Electron Correlation in Semiconductors and Insulators-Band-gaps and Quasi-particle Energies Phys. Rev. B 1986, 34, 5390-5413
81. Paier, J.; Marsman, M.; Hummer, K.; Kresse, G.; Gerber, I. C.; Angyan, J. G. Screened Hybrid Density Functionals Applied to Solids J. Chem. Phys. 2006, 124, 154709
82. Perdew, J. P.; Zunger, A. Self-interaction Corrections to Density-functional Approximation for Many-electron Systems Phys. Rev. B 1981, 23, 5048-5079
83. Rostgaard, C.; Jacobsen, K. W.; Thygesen, K. S.; Fully Self-consistent, G. W. Calculations for Molecules Phys. Rev. B 2010, 81, 085103
84. Dagens, L.; Perrot, F. Hartree-Fock Band-Structure and Optical Gap in Solid Neon and Argon Phys. Rev. B 1972, 5, 641-648
85. Sun, J. Q.; Bartlett, R. J. Second-order Many-body Perturbation-theory Calculations in Extended Systems J. Chem. Phys. 1996, 104, 8553-8565
86. Casida, M. E.; Jamorski, C.; Casida, K. C.; Salahub, D. R. Molecular Excitation Energies to High-lying Bound States from Time-dependent Density-functional Response Theory: Characterization and Correction of the Time-dependent Local Density Approximation Ionization Threshold J. Chem. Phys. 1998, 108, 4439-4449
87. Tozer, D. J.; Handy, N. C. Improving Virtual Kohn-Sham Orbitals and Eigenvalues: Application to Excitation Energies and Static Polarizabilities J. Chem. Phys. 1998, 109, 10180-10189
88. Simon, S.; Duran, M.; Dannenberg, J. J. How Does Basis Set Superposition Error Change the Potential Surfaces for Hydrogen Bonded Dimers? J. Chem. Phys. 1996, 105, 11024-11031
89. Cundari, T. R.; Stevens, W. J. Effective Core Potential Methods for the Lanthanides J. Chem. Phys. 1993, 98, 5555-5565
90. Kelting, R.; Otterstatter, R.; Weis, P.; Drebov, N.; Ahlrichs, R.; Kappes, M. M. Structures and Energetics of Small Lead Cluster Ions J. Chem. Phys. 2011, 134, 024311
91. Waldschmidt, B.; Turra, M.; Schafer, R. Surface-induced Dissociation as a Probe for the Energetics and Structure of Lead Clusters Z. Phys. Chem. 2007, 221, 1569-1579
92. Armentrout, P. B. Reactions and Thermochemistry of Small Transition Metal Cluster Ions Annu. Rev. Phys. Chem. 2001, 52, 423-461
93. Kummerlowe, G.; Beyer, M. K. Rate Estimates for Collisions of Ionic Clusters with Neutral Reactant Molecules Int. J. Mass Spectrom. 2005, 244, 84-90
94. Yang, Z.; Leon, I.; Wang, L.-S. Vibrational Spectroscopy of Au4 from High Resolution Photoelectron Imaging J. Chem. Phys. 2013, 139, 021106
95. Leon, I.; Yang, Z.; Wang, L.-S. High Resolution Photoelectron Imaging of Au2- J. Chem. Phys. 2013, 138, 184304