A density functional study of Rh13

Canadian Journal of Chemistry

Volumn 91, Issue 7, 2013, Pages 591-597

  Calaminici, Patrizia ^a   Vásquez Pérez, José M ^a   Espíndola Velasco, Diego A ^a  

^a DEPARTAMENTO DE FÍSICA   (Mexico)

Author keywords

Born Oppenhimer molecular dynamics; Density functional theory; Rh13; Transition metal clusters

Indexed keywords

BORN-OPPENHEIMER MOLECULAR DYNAMICS; DENSITY-FUNCTIONAL STUDY; EFFECTIVE CORE POTENTIAL; GAUSSIAN-TYPE ORBITALS; GENERALIZED GRADIENT APPROXIMATIONS; GROUND-STATE STRUCTURES; LOWEST ENERGY STRUCTURE; TRANSITION-METAL CLUSTERS;

BINDING ENERGY; DENSITY FUNCTIONAL THEORY; GEOMETRY; GROUND STATE; ISOMERS; MOLECULAR DYNAMICS; MOLECULAR ORBITALS;

RHODIUM;

EID: 84879394880     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/cjc-2012-0493     Document Type: Article

References (78)

1. Castleman A. W. Jr. Keesee R. G. Clusters: Properties and Formations; Annu. Rev. Phys. Chem. 1986, 37, 525-550. 10.1146/annurev.physchem.37.1.525.
2. de Herr W. A. Rev. Mod. Phys. 1993, 65 (3), 611. 10.1103/RevModPhys.65. 611.
3. Jena, P.; Khanna, S. N.; Rao, B. K. N. Physics and Chemistry of Finite Systems; From Clusters to Crystals; Vol. I and II; Kluwar Academic Publishers, The Netherlands, 1992.
4. Kreibig, U.; Vollmer, M. Optical Properties of Metal Clusters; Springer Series in Material Sciences; Springer-Verlag, Berlin, 1995.
5. Bonin, K. D.; Vollmer, M. Electric-Dipole Polarizabilities of Atoms, Molecules and Clusters; World Scientific, Singapore, 1997.
6. Knight W. D. Clemenger K. de Heer W. A. Saunders W. A. Chou M. Cohen M. L. Phys. Rev. Lett. 1984, 52 (24), 2141. 10.1103/PhysRevLett.52.2141.
7. Claridge S. A. Castleman A. W. Jr. Khanna S. N. Murray C. B. Sen A. Weiss P. S. ACS Nano 2009, 3 (2), 244. 10.1021/nn800820e.
8. Khanna, S. N.; Castleman, A. W., Jr., Eds. Quantum Phenomena in Clusters and Nanostructures; Springer, Germany, 2003.
9. Weltner W. Van Zee R. J. J. Annu. Rev. Phys. Chem., 1984, 35, 291. 10.1146/annurev.physchem.35.1.291.
10. Morse M. D. Chem. Rev. 1986, 86 (6), 1049. 10.1021/cr00076a005.
11. Moskovits, M. In Metal Clusters; Wiley, New York, 1986.
12. Duncan, M. A. In Advances in Metal and Semiconductor Clusters; JAI Press, Greenwich, CT, 1993.
13. Salahub D. R. Adv. Chem. Phys. 1987, 69, 447. 10.1002/9780470142943.ch8.
14. Alonso J. A. Chem. Rev. 2000, 100 (2), 637. 10.1021/cr980391o.
15. Calaminici P. Köster A. M. Russo N. Salahub D. R. J. Chem. Phys. 1996, 105 (21), 9546. 10.1063/1.472939.
16. Jug K. Zimmermann B. Calaminici P. Köster A. M. J. Chem. Phys. 2002, 116 (11), 4497. 10.1063/1.1436465.
17. Calaminici P. Köster A. M. Russo N. Roy P. N. Carrington T. Jr. Salahub D. R. J. Chem. Phys. 2001, 114 (9), 4036. 10.1063/1.1337859.
18. Calaminici P. Chem. Phys. Lett. 2003, 374 (5-6), 650. 10.1016/S0009-2614(03)00797-8.
19. Calaminici P. Chem. Phys. Lett. 2004, 387 (4-6), 253. 10.1016/j.cplett.2004.02.008.
20. Lopez-Arvizu G. Calaminici P. J. Chem. Phys. 2007, 126 (19), 194102. 10.1063/1.2735311.
21. Calaminici P. J. Chem. Phys. 2008, 128 (16), 164317. 10.1063/1.2909201.
22. Jellinek J. Garzon I. L. Zeit. für Phys. D 1991, 20 (1-4), 239. 10.1007/BF01543982.
23. Lombardi J. R. Davis B. Chem. Rev. 2002, 102i (6), 2431. 10.1021/cr010425j.
24. Jackson K. A. Phys. Rev. B 1993, 47 (15), 9715. 10.1103/PhysRevB.47.9715.
25. Gutsev G. L. Bauschlicher C. W. Jr. J. Phys. Chem. A 2003, 107 (36), 7013. 10.1021/jp030288p.
26. Massobrio C. Pasquarello A. Car R. Chem. Phys. Lett. 1995, 238 (4-6), 215. 10.1016/0009-2614(95)00394-J.
27. Green S. M. E. Alex S. Fleischer N. L. Millam E. L. Marcy T. P. Leopold D. G. J. Chem. Phys. 2001, 114 (6), 2653. 10.1063/1.1333003.
28. Calaminici P. Köster A. M. Gomez-Sandoval Z. J. Chem. Theory Comput. 2007 3 (3), 905. 10.1021/ct600358a.
29. Galicia R. Rev. Mex. Fis. 1985 32, 51-65.
30. Reddy B. V. Khanna S. N. Dunlap B. I. Phys. Rev. Lett. 1993 70 (21), 3323. 10.1103/PhysRevLett.70.3323.
31. Reddy B. V. Nayak S. K. Khanna S. N. Rao B. K. Jena P. Phys. Rev. B 1999, 59 (7), 5214. 10.1103/PhysRevB.59.5214.
32. Cox A. J. Louderback J. G. Bloomfield L. A. Phys. Rev. Lett. 1993, 71 (6), 923. 10.1103/PhysRevLett.71.923.
33. Aguilera-Granja F. Rodriguez-Lopez J. L. Michaelian K. Berlanga-Ramirez E. O. Vega A. Phys. Rev. B 2002, 66 (22), 224410. 10.1103/PhysRevB.66.224410.
34. Kuang Xiang-Jun Chinese J. Struc. Chem. 2006, 25 (6), 667.
35. Sun Y. Fournier R. Zhang M. Phys. Rev. A 2009, 79 (4), 043202. 10.1103/PhysRevA.79.043202.
36. Calaminici P. Mejia-Olvera R. J. Phys. Chem. C 2011, 115 (24) 11891. 10.1021/jp1116799.
37. Köster A. M. Calaminici P. Orgaz E. Roy D. R. Reveles J. U. Khanna S. N. J. Am. Chem. Soc. 2011, 133 (31), 12192. 10.1021/ja203889r.
38. Sessi V. Kuhnke K. Zhang J. Honolka J. Kern K. Tieg C. Sipr O. Minar J. Hebert H. Phys. Rev. B 2010, 82 (18), 184413. 10.1103/PhysRevB.82.184413.
39. Bae Y. C. Osanai H. Kumar V. Kawazoe Y. Phys. Rev. B 2004, 70 (19), 195413. 10.1103/PhysRevB.70.195413.
40. Chang C. M. Chou M. Y. Phys. Rev. Lett. 2004, 93 (13), 133401. 10.1103/PhysRevLett.93.133401.
41. Rogan J. Garcia G. Loyola C. Orellana W. Kiwi M. J. Chem. Phys. 2006, 125 (21), 214708. 10.1063/1.2402168.
42. Kumar V. Kawazoe Y. Phys. Rev. B 2002, 66 (14), 144413. 10.1103/PhysRevB.66.144413.
43. Aguilera-Granja F. Montejano-Carrizalez J. M. Guirado-Lopez R. A. Phys. Rev. B 2006, 73 (11), 115422. 10.1103/PhysRevB.73.115422.
44. Fletcher, R. Practical Methods of Optimization; J. Wiley & Sons, New York, 1980.
45. Nocedal, J.; Wright, S. J. Numerical Optimization; Springer-Verlag, New York, 1999.
46. Car R. Parrinello M. Phys. Rev. Lett. 1985, 55 (22), 2471. 10.1103/PhysRevLett.55.2471.
47. Ballone P. Andreoni W. Car R. Parrinello M. Phys. Rev. Lett. 1988, 60 (4), 271. 10.1103/PhysRevLett.60.271.
48. Andreoni W. Pastore G. Phys. Rev. B 1990, 41 (14), 10243. 10.1103/PhysRevB.41.10243.
49. Jones R. O. Hohl D. J. Chem. Phys. 1990, 92 (11), 6710. 10.1063/1.458306.
50. Köster A. M. del Campo J. M. Reveles J. U. J. Chem. Phys. 2004, 121 (8), 3417. 10.1063/1.1771638.
51. Hartke B. Carter E. A. J. Chem. Phys. 1992, 97, 6569. 10.1063/1.463660.
52. Hartke B. Gibson D. A. Carter E. A. Int. J. Quant. Chem. 1993, 45 (1), 59. 10.1002/qua.560450109.
53. Hartke B. Carter E. A. Chem. Phys. Lett. 1993, 216 (3-6), 324. 10.1016/0009-2614(93)90103-8.
54. Gamboa G. U. Calaminici P. Geudtner G. Köster A. M. J. Phys. Chem. A 2008, 112 (47), 11969. 10.1021/jp808020f.
55. Vásquez-Pérez J. M. Gamboa-Martínez G. U. Köster A. M. Calaminici P. J. Chem. Phys. 2009, 131 (12), 124126. 10.1063/1.3231134.
56. Köster, A. M.; Calaminici, P.; Casida, M. E.; Dominguez, V. D.; Flores-Moreno, G.; Geudtner, A.; Goursot, T.; Heine, A.; Ipatov, F.; Janetzko, J. M.; Del Campo, J. U.; Reveles, A.; Vela, B.; Zuñiga, Salahub, D. R. deMon2k; The deMon developers, 2008.
57. Geudtner G. Calaminici P. Carmona-Espindola J. del Campo J. Dominguez-Soria V. D. Flores-Moreno R. Gamboa G. U. Goursot A. Köster A. M. Reveles J. U. Mineva T. Vasquez-Perez J. M. Vela A. Zuiga-Gutierrez B. Salahub D. R. deMon2k, WIREs: Comput. Mol. Sci. 2012, 2 (4), 548. 10.1002/wcms.98.
58. Geudtner G. Janetzko F. Köster A. M. Vela A. Calaminici P. J. Comput. Chem. 2006, 27 (4), 483. 10.1002/jcc.20361.
59. Calaminici P. Dominguez-Soria V. Geudtner G. Hernandez-Marin E. Köster A. M. Theor. Chem. Acc. 2006, 115 (4), 221. 10.1007/s00214-005-0005- 0.
60. Köster A. M. Flores-Moreno R. Reveles J. U. J. Chem. Phys. 2004, 121 (2), 681. 10.1063/1.1759323.
61. Dunlap B. I. Connolly J. W. D Sabin J. R. J. Chem. Phys. 1979, 71 (12), 4993. 10.1063/1.438313.
62. Mintmire W. Dunlap B. I. Phys. Rev. A 1982, 25 (1), 88. 10.1103/PhysRevA.25.88.
63. Dirac P. A. M. Proc. Camb. Phil. Soc. 1930, 26, 376. 10.1017/ S0305004100016108.
64. Vosko S. H. Wilk L. Nusair M. Can. J. Phys. 1980, 58 (8), 1200. 10.1139/p80-159.
65. Andrae D. Haeussermann U. Dolg M. Stoll H. Preuss H. Theor. Chim. Acta 1990, 77 (2), 123. 10.1007/BF01114537.
66. Hammer B. Hansen L. B. Norskov J. K. Phys. Rev. B 1999, 59 (11), 7413. 10.1103/PhysRevB.59.7413.
67. Calaminici P. Janetzko F. Köster A. M. Mejia-Olvera R. Zuniga-Gutierrez B. J. Chem. Phys. 2007, 126 (4), 044108. 10.1063/1.2431643.
68. Reveles J. U. Köster A. M. J. Comput. Chem. 2004, 25 (9), 1109. 10.1002/jcc.20034.
69. Nosé S. J. Chem. Phys. 1984, 81 (1), 511. 10.1063/1.447334.
70. Hoover W. G. Phys. Rev. A 1985, 31 (3), 1695. 10.1103/PhysRevA.31.1695.
71. Martyna G. J. Klein M. L. Tuckerman M. J. Chem. Phys. 1992, 97 (4), 2635. 10.1063/1.463940.
72. Frenkel, D.; Smith, B. Understanding Molecular Simulation; Academic Press, Bodmin, Cornwall Great Britain, 1996.
73. Gamboa G. U. Vásquez-Pérez J. M. Calaminici P. Köster A. M. Int. J. Quant. Chem. 2012, 110 (12), 2172. 10.1002/qua.22518.
74. Moore, C. E. Atomic Energy Levels; Natl. Bur. Stand. (U.S.) Circ. No. 467 (U.S. GPO. Washington, D.C.) Vol. 3, 1970.
75. Gingeric K. A. Cocke D. L. J. Chem. Soc. Chem. Commun. 1972, 9, 536. 10.1039/c39720000536.
76. Langenberg J. D. Morse M. D. J. Chem. Phys. 1998, 108 (6), 2331. 10.1063/1.475618.
77. Cocke D. L. Gingerich K. A. J. Chem. Phys. 1974, 60 (5), 1958. 10.1063/1.1681301.
78. Wang H. M. Haouari H. Craig R. Liu Y. F. Lombardi J. R. Lindsay D. M. J. Chem. Phys. 1997, 106 (6), 2101. 10.1063/1.473344. Federal