Prediction of structures and atomization energies of small silver clusters, (Ag)n, n < 100

Journal of Physical Chemistry A

Volumn 117, Issue 34, 2013, Pages 8298-8313

  Chen, Mingyang ^a   Dyer, Jason E ^a   Li, Keijing ^a   Dixon, David A ^a  

^a UNIVERSITY OF ALABAMA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIZATION ENERGIES; COUPLED CLUSTERS; EMBEDDED-ATOM METHOD POTENTIALS; ENERGY ISOMERS; HEATS OF FORMATION; SILVER CLUSTER; SMALL CLUSTERS; THREE DIMENSIONAL GEOMETRY;

ATOMIZATION; CLUSTER ANALYSIS; GEOMETRY; MOLECULAR DYNAMICS; OPTIMIZATION;

ISOMERS;

EID: 84883574728     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp404493w     Document Type: Conference Paper

References (77)

1. Stamplecoskie, K. G.; Scaiano, J. C. Kinetics of the Formation of Silver Dimers: Early Stages in the Formation of Silver Nanoparticles J. Am. Chem. Soc. 2011, 133, 3913-3920
2. m and Their Deuterated Analogs J. Chem. Phys. 1997, 107, 10555-10566
3. Curtiss, L.; Greeley, J.; Vajda, S. Tiny Trimer, Big Result Chem. Engineer 2010, 829/930, 46-48
4. Richtsmeier, S.; Gole, J. L.; Dixon, D. A. Theoretical Prediction of the Vibrational Spectra of Group IB Trimers Proc. Natl. Acad. Sci. 1980, 77, 5611-5615
5. Ray, A. K.; Huda, M. N. Electronic Structures and Magic Numbers of Small Silver Clusters: A Many-Body Perturbation-Theoretic Study Phys. Rev. A 2003, 67, 013201
6. 3) and Its Ions with Coupled-Cluster Methods and Correlation- Consistent Basis Sets Phys. Chem. Chem. Phys. 2012, 14, 6849-6855
7. Balasubramanian, K.; Liao, M. Z. Electronic States and Potential Energy Surfaces of Gold and Silver Trimers Chem. Phys. 1988, 127, 313-324
8. + (n = 1-4) Chem. Phys. Lett. 1989, 159, 452-458
9. Simard, B.; Hackett, P. A.; James, A. M.; Langidge-Smith, P. R. R. The Bond Length of Silver Dimer Chem. Phys. Lett. 1991, 186, 415-422
10. Morse, M. D. Clusters of Transition-Metal Atoms Chem. Rev. 1986, 86, 1049-1109 and refs therein
11. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules; Van Nostrand Reinhold Co.: New York, 1979.
12. + Clusters J. Chem. Phys. 1999, 110, 3876-3886
13. n, n = 4-6 J. Phys. Chem. 1982, 86, 3937-3941
14. Howard, J. A.; Sutcliffe, R.; Mile, B. The Geometric and Electronic Structures of Small Metal Clusters of Group 1B Metals Surf. Sci. 1985, 156, 214-227
15. n (n = 2-6) clusters Chem. Phys. Lett. 2006, 420, 550-555
16. 3+: A Coupled-Cluster Approach J. Chem. Phys. 2000, 112, 9335-9342
17. 2E″Electronic States J. Chem. Phys. 2007, 126, 124308
18. Ellis, A. M.; Robles, E. S. J.; Miller, T. A. Dispersed Fluorescence Spectroscopic Study of the Ground Electronic State of Silver Trimer Chem. Phys. Lett. 1993, 201, 132-140
19. 3 J. Chem. Phys. 1994, 100, 6312-6317
20. Ray, K. A.; Huda, M. N. A Correlation Study of Small Silver Clusters Eur. Phys. J. D 2003, 22, 217-227
21. n (n = 3-22) Clusters Using a Genetic Algorithm and Density Functional Theory Method Solid State Commun. 2007, 144, 174-179
22. Fournier, R. Theoretical Study of the Structure of Silver Clusters J. Chem. Phys. 2001, 115, 2165-2177
23. Balasubramanian, K.; Feng, P. Y. Geometries and Energy Separations of Low-Lying Electronic States of Silver Tetramer and Copper Tetramer J. Phys. Chem. 1989, 94, 1536-1544
24. n (n = 1-9) J. Chem. Phys. 2011, 134, 184504
25. 5 is a Planar Trapezoidal Molecule J. Chem. Phys. 1998, 108, 3453-3457
26. n Clusters: Predictions and Interpretation of Measured Properties J. Chem. Phys. 1999, 98, 7981-7994
27. Bauschlicher, C. W.; Langhoff, S. R., Jr.; Partridge, H. Theoretical Study of the Structures and Electron Affinities of the Dimers and Trimers of the Group IB Metals (Cu, Ag, and Au) J. Chem. Phys. 1989, 91, 2412-2419
28. Zhao, J.; Luo, Y.; Wang, G. Tight-Binding Study of Structural and Electronic Properties of Silver Clusters Eur. Phys. J. D 2001, 14, 309-316
29. Fernández, E. M.; Soler, J. M.; Garzón, I. L.; Balbás, L. C. Trends in the Structure and Bonding of Noble Metal Clusters Phys. Rev. B 2004, 70, 165403-165416
30. Lee, H. M.; Ge, M.; Sahu, B. R.; Tarakeshwar, P.; Kim, K. S. Geometrical and Electronic Structures of Gold, Silver, and Gold-Silver Binary Clusters: Origins of Ductility of Gold and Gold-Silver Alloy Formation J. Phys. Chem. B 2003, 107, 9994-10005
31. Yang, M.; Jackson, K. A.; Jellinek, J. First-Principles Study of Intermediate Size Silver Clusters: Shape Evolution and Its Impact on Cluster Properties J. Chem. Phys. 2006, 125, 144308
32. Shao, X.; Liu, X.; Cai, W. Structural Optimization of Silver Clusters up to 80 Atoms with Gupta and Sutton-Chen Potentials J. Chem. Theory Comput. 2005, 1, 762-768
33. 160 J. Phys. Chem. A 2007, 111, 5048-5056
34. n, n = 2-13, Nanoclusters J. Chem. Theory Comput. 2013, 9, 3189-3200
35. Adams, J. B.; Foiles, S. M.; Wolfer, W. G. Self-Diffusion and Impurity Diffusion of Fcc Metals Using the Five-Frequency Model and the Embedded Atom Method J. Mater. Res. 1989, 4, 102-112
36. Daw, M. S.; Baskes, M. I. Embedded-Atom Method: Derivation and Application to Impurities, Surfaces, and Other Defects in Metals Phys. Rev. B 1984, 29, 6443-6453
37. Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular Dynamics J. Comput. Phys. 1995, 117, 1-19
38. 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 B.01; Gaussian, Inc.: Wallingford, CT, 2009
39. Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
40. Lee, C. T.; Yang, W. T.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37, 785-789
41. Figgen, D.; Peterson, K. A.; Dolg, M.; Stoll, H. Energy-Consistent Pseudopotentials and Correlation Consistent Basis Sets for the 5d Elements Hf-Pt J. Chem. Phys. 2009, 130, 164108
42. n Clusters with n = 2-8 at the DFT, CASSCF, and CCSD(T) Levels J. Phys. Chem. A 2013, 117, 3676-3688
43. + Complexes: Benchmarking Density Functional Theory vs. CCSD(T) Inorg. Chem. 2012, 51, 13195-13203
44. m Mol. Phys. 2012, 110, 1977-1992
45. Li, S.; Dixon, D. A. Molecular and Electronic Structures, Brönsted Basicities, and Lewis Acidities of Group VIB Transition Metal Oxide Clusters J. Phys. Chem. A 2006, 110, 6231-6244
46. Purvis, G. D., III; Bartlett, R. J. A Full Coupled-Cluster Singles and Doubles Model: The Inclusion of Disconnected Triples J. Chem. Phys. 1982, 76, 1910-1918
47. Raghavachari, K.; Truck, G. W.; pople, J. A.; Head-Gordon, M. A Fifth-Order Perturbation Comparison of Electron Correlation Theories Chem. Phys. Lett. 1989, 157, 479-483
48. Watts, J. D.; Gauss, J.; Bartlett, R. J. Coupled-Cluster Methods with Noniterative Triple Excitations for Restricted Open-Shell Hartree-Fock and Other General Single Determinant Reference Functions. Energies and Analytical Gradients J. Chem. Phys. 1993, 98, 8718-8733
49. Bartlett, R. J.; Musial, M. Coupled-Cluster Theory in Quantum Chemistry Rev. Mod. Phys. 2007, 79, 291-352
50. Knowles, P. J.; Hampel, C.; Werner, H.-J. Coupled Cluster Theory for High Spin, Open Shell Reference Wave Functions J. Chem. Phys. 1993, 99, 5219-5227
51. Deegan, M. J. O.; Knowles, P. J. Perturbative Corrections to Account for Triple Excitations in Closed and Open Shell Coupled Cluster Theories Chem. Phys. Lett. 1994, 227, 321-326
52. Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M. Molpro: a General-Purpose Quantum Chemistry Program Package WIREs Comput. Mol. Sci. 2012, 2, 242-253
53. Knowles, P. J.; Manby, F. R.; Schütz, M.; Celani, P.; Knizia, G.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.; Adler, T. B.; MOLPRO, version 2010.1, a package of ab initio programs; see http://www.molpro.net.
54. 2 + H Reaction J. Chem. Phys. 1994, 100, 7410-7415
55. Helgaker, T.; Klopper, W.; Koch, H.; Noga, J. Basis-Set Convergence of Correlated Calculations on Water J. Chem. Phys. 1997, 106, 9639-9646
56. 2O Chem. Phys. Lett. 1998, 286, 243-252
57. Martin, J. M. L. Ab Initio Total Atomization Energies of Small Molecules: Towards the Basis Set Limit Chem. Phys. Lett. 1996, 259, 669-678
58. Richtsmeier, S. C.; Eades, R. A.; Dixon, D. A.; Gole, J. L. The Electronic Structure of Small Group IA and Group IB Metal Clusters. in Metal Bonding and Interactions in High Temperature Systems; Gole, J. L.; Stwalley, W. C., Eds.; ACS Symposium Series; American Chemical Society: Washington, D.C., 1982; Vol. 179, pp 177-205.
59. Fielicke, A.; Rabin, I.; Meijer, G. Far-Infrared Spectroscopy of Small Neutral Silver Clusters J. Phys. Chem. A 2006, 110, 8060-8063
60. Poteau, R.; Heully, J.-L.; Spiegelmann, F. Structure, Stability, and Vibrational Properties of Small Silver Clusters Z. Phys. D 1997, 40, 479-482
61. Wyckoff, R. W. G. Crystal Structures, 2 nd ed.; Interscience Publishers: New York, 1963; Vol. 1, pp 7-83.
62. 7 Cluster: Pentagonal Bipyramid J. Chem. Phys. 1987, 87, 869-872
63. 7: a Structural Determination by Resonance Raman Spectroscopy and Density Functional Theory J. Chem. Phys. 1999, 111, 8867-8870
64. Slater, J. C. The Self-Consistent Field for Molecular and Solids. n Quantum Theory of Molecular and Solids; McGraw-Hill: New York, 1974; Vol. 4.
65. 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
66. Zhao, Y.; Truhlar, D. G. The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals Theor. Chem. Acc. 2008, 120, 215-41
67. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1966, 77, 3865-3868
68. Perdew, J. P.; Burke, K.; Ernzerhof, M. Errata: Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1997, 78, 1396
69. Burke, K.; Perdew, J. P.; Wang, Y. In Electronic Density Functional Theory: Recent Progress and New Directions; Dobson, J. F.; Vignale, G.; Das, M. P., Eds.; Plenum: New York, 1998.
70. Perdew, J. P.; Wang, Y. Accurate and Simple Analytic Representation of the Electron-Gas Correlation Energy Phys. Rev. B 1991, 45, 13244-13249
71. 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
72. Chai, J.-D.; Head-Gordon, M. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections Phys. Chem. Chem. Phys. 2008, 10, 6615-6620
73. Liu, L.-G.; Bassett, W. A. Compression of Ag and Phase Transformation of NaCl J. Appl. Phys. 1973, 44, 1475-1479
74. Kabir, M.; Mookerjee, A.; Bhattacharya, A. K. Structure and Stability of Copper Clusters: A Tight-Binding Molecular Dynamics Study Phys. Rev. A 2004, 69, 043203-043212
75. Wagman, D. D.; Evans, W. H.; Parker, V. B.; Schumm, R. H.; Halow, I.; Bailey, S. M.; Churney, K. L.; Nuttall, R. L. J. Phys. Chem. Ref. Data 1982, 11, Suppl. 2
76. Cox, J. D.; Wagman, D. D.; Medvedev, V. A. CODATA Key Values for Thermodynamics; Hemisphere Publishing Corp.: New York, 1989.
77. Hay, P. J.; Wadt, W. R. Ab initio Effective Core Potentials for Molecular Calculations-Potentials for K to Au Including the Outermost Core Orbitals J. Chem. Phys. 1985, 82, 299-310