Magnetic superatoms in VLin (n = 1-13) clusters: A first-principles prediction

Journal of Physical Chemistry A

Volumn 117, Issue 48, 2013, Pages 13025-13036

  Zhang, Meng ^a   Zhang, Jianfei ^a   Feng, Xiaojuan ^a   Zhang, Hongyu ^a   Zhao, Lixia ^a   Luo, Youhua ^a   Cao, Wei ^b  

^a EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b UNIVERSITY OF OULU   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BINARY ALLOYS; BINDING ENERGY; CHEMICAL STABILITY; DOPING (ADDITIVES); LITHIUM; LITHIUM ALLOYS; MAGNETIC MOMENTS; MOLECULAR ORBITALS;

ALKALI METAL CLUSTERS; BUILDING BLOCKES; CAGE-LIKE STRUCTURES; ELECTRONIC CONFIGURATION; ELECTRONIC SHELL STRUCTURE; FIRST-PRINCIPLES INVESTIGATIONS; LITHIUM CLUSTERS; RELATIVE BINDING ENERGIES;

VANADIUM ALLOYS;

EID: 84890077624     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp410489g     Document Type: Article

References (81)

1. 60: Buckminsterfullerene Nature 1985, 318, 162-163
2. Baev, A.; Samoc, M.; Prasad, P. N.; Krykunov, M.; Autschbach, J. A Quantum Chemical Approach to the Design of Chiral Negative Index Materials Opt. Express 2007, 15, 5730-5741
3. Fromen, M. C.; Morillo, J.; Casanove, M. J.; Lecante, P. Structure and Chemical Order in Co-Rh Nanoparticles Europhys. Lett. 2006, 73, 885-891
4. Haruta, M. Size- and Support-Dependency in the Catalysis of Gold Catal. Today 1997, 36, 153-166
5. Khanna, S. N.; Jena, P. Atomic Clusters: Building Blocks for a Class of Solids Phys. Rev. B 1995, 51, 13705-13716
6. 12)Cs: A Cluster-Assembled Solid Phys. Rev. B 1997, 55, 15868-15873
7. 12 Appl. Phys. Lett. 2002, 80, 859-861
8. + Clusters: Mass-Spectrometric Discovery and Density Functional Theory Study Phys. Rev. Lett. 2004, 92, 163401-163900
9. 13 Science 2004, 304, 84-87
10. Reveles, J. U.; Khanna, S. N.; Roach, P. J.; Castleman, A. W., Jr. Multiple Valence Superatoms Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 18405-18410
11. Castleman, A. W., Jr.; Khanna, S. N.; Sen, A.; Reber, A. C.; Qian, M.; Davis, K. M.; Peppernick, S. J.; Ugrinov, A.; Merritt, M. D. From Designer Clusters to Synthetic Crystalline Nanoassemblies Nano Lett. 2007, 7, 2734-2741
12. 11] Cluster: The Jellium Model Put to Test Angew. Chem., Int. Ed. 2007, 46, 1658-1662
13. Jung, J.; Kim, H.; Han, Y. K. Can an Electron-Shell Closing Model Explain the Structure and Stability of Ligand-Stabilized Metal Clusters? J. Am. Chem. Soc. 2011, 133, 6090-6095
14. Bergeron, D. E.; Roach, P. J.; Castleman, A. W., Jr.; Jones, N. O.; Khanna, S. N. Al Cluster Superatoms as Halogens in Polyhalides and as Alkaline Earths in Iodide Salts Science 2005, 307, 231-234
15. Walter, M.; Akola, J.; Lopez-Acevedo, O.; Jadzinsky, P. D.; Calero, G.; Ackerson, C. J.; Whetten, R. L.; Grönbeck, H.; Häkkinen, H. A Unified View of Ligand-Protected Gold Clusters as Superatom Complexes Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 9157-9162
16. De Heer, W. A. The Physics of Simple Metal Clusters: Experimental Aspects and Simple Models Rev. Mod. Phys. 1993, 65, 611-676
17. Reveles, J. U.; Clayborne, P. A.; Reber, A. C.; Khanna, S. N.; Pradhan, K.; Sen, P.; Pederson, M. R. Designer Magnetic Superatoms Nat. Chem. 2009, 1, 310-315
18. 8V) Superatom-Based Spin-Polarizer Appl. Phys. Lett. 2009, 95, 192104/1-192104/3
19. Castleman, A. W., Jr.; Khanna, S. N. Clusters, Superatoms, and Building Blocks of New Materials J. Phys. Chem. C 2009, 113, 2664-2675
20. Chauhan, V.; Medel, V. M.; Reveles, J. U.; Khanna, S. N.; Sen, P. Shell Magnetism in Transition Metal Doped Calcium Superatom Chem. Phys. Lett. 2012, 528, 39-43
21. Medel, V. M.; Reveles, J. U.; Islam, M. F.; Khanna, S. N. Robust Magnetic Moments on Impurities in Metallic Clusters: Localized Magnetic States in Superatoms J. Phys. Chem. A 2013, 117, 4297-4303
22. Zhang, X. X; Wang, Y.; Wang, H. P.; Lim, A.; Gantefoer, G.; Bowen, K. H.; Reveles, J. U.; Khanna, S. N. On the Existence of Designer Magnetic Superatoms J. Am. Chem. Soc. 2013, 135, 4856-4861
23. Benichou, E.; Allouche, A. R.; Aubert-Frecon, M.; Antoine, R.; Broyer, M.; Dugourd, P.; Rayane, D. Experimental and Theoretical Investigations of Ionization Potentials and Structures of Mixed Sodium Lithium Clusters Chem. Phys. Lett. 1998, 290, 171-179
24. Brock, L. R.; Knight, A. M.; Reddic, J. E.; Pilgrim, J. S.; Duncan, M. A. Photoionization Spectroscopy of Ionic Metal Dimers: LiCu and LiAg J. Chem. Phys. 1997, 106, 6268-6278
25. - via Negative Ion Photoelectron Spectroscopy Z. Phys. D 1994, 29, 209-212
26. Bréchignac, C.; Busch, H.; Cahuzac, P.; Leygnier, J. Dissociation Pathways and Binding Energies of Lithium Clusters from Evaporation Experiments J. Chem. Phys. 1994, 101, 6992-7002
27. Kornath, A.; Kaufmann, A.; Zoermer, A.; Ludwig, R. Raman Spectroscopic Investigation of Small Matrix-Isolated Lithium Clusters J. Chem. Phys. 2003, 118, 6957-6963
28. 5 Clusters Chem. Phys. 2013, 418, 14-21
29. Yepes, D.; Kirk, S. R.; Jenkins, S.; Restrepo, A. Structures, Energies and Bonding in Neutral and Charged Li Microclusters J. Mol. Model. 2012, 18, 4171-4189
30. Gardet, G.; Rogemond, F.; Chermette, H. Density Functional Theory Study of Some Structural and Energetic Properties of Small Lithium Clusters J. Chem. Phys. 1996, 105, 9933-9947
31. nH) J. Chem. Phys. 2004, 120, 4683-4689
32. nO J. Chem. Phys. 1997, 106, 4566-4574
33. 0/+ (n = 1-8) J. Phys. Chem. A 2011, 115, 7673-7686
34. Blanc, J.; Bonačić-Koutecký, V.; Broyer, M.; Chevaleyre, J.; Dugourd, P.; Koutecký, J.; Scheuch, C.; Wolf, J.; Wöste, L. Evolution of the Electronic-Structure of Lithium Clusters between Four and Eight Atoms J. Chem. Phys. 1992, 96, 1793-1809
35. Sung, M. W.; Kawai, R.; Weare, J. H. Packing Transitions in Nanosized Li Clusters Phys. Rev. Lett. 1994, 73, 3552-3555
36. Fournier, R.; Cheng, J. B. Y.; Wong, A. Theoretical Study of the Structure of Lithium Clusters J. Chem. Phys. 2003, 119, 9444-9454
37. + (N = 2-30) Clusters: Structure, Binding and Charge Distribution Int. J. Quantum Chem. 2012, 112, 575-586
38. 0/+1/-1 (n = 5-7) Lowest-Energy Structures Using the Ab Initio Gradient Embedded Genetic Algorithm (GEGA). Elucidation of the Chemical Bonding in the Lithium Clusters J. Chem. Theory Comput. 2005, 1, 566-580
39. Alexandrova, A. N.; Boldyrev, A. I.; Li, X.; Sarkas, H. W.; Hendricks, J. H.; Arnold, S. T.; Bowen, K. H. Lithium Cluster Anions: Photoelectron Spectroscopy and ab Initio Calculations J. Chem. Phys. 2011, 134, 044322/1-044322/8
40. Cheng, L. J.; Yang, J. L. Communication: New Insight into Electronic Shells of Metal Clusters: Analogues of Simple Molecules J. Chem. Phys. 2013, 138, 141101/1-141101/4
41. m (X = Na and K) Int. J. Mass Spectrom. 2006, 253, 104-111
42. Pérez, J.; Flórez, E.; Hadad, C.; Fuentealba, P.; Restrepo, A. Stochastic Search of the Quantum Conformational Space of Small Lithium and Bimetallic Lithium-Sodium Clusters J. Phys. Chem. A 2008, 112, 5749-5755
43. Baruah, T.; Kanhere, D. G. Topological Study of Charge Densities of Impurity Doped Small Li Clusters Phys. Rev. A 2001, 63, 063202/1-063202/8
44. nMg (n = 1-12) Phys. Rev. A 2000, 62, 063202/1-063202/7
45. Meden, A.; Mavri, J.; Bele, M.; Pejovnik, S. Dissolution of Boron in Lithium Melt J. Phys. Chem. 1995, 99, 4252-4260
46. Li, Y.; Wu, D.; Li, Z. R.; Sun, C. C. Structural and Electronic Properties of Boron-Doped Lithium Clusters: Ab Initio and DFT Studies J. Comput. Chem. 2007, 28, 1677-1684
47. Li, Y.; Liu, Y. J.; Wu, D.; Li, Z. R. Evolution of the Structures and Stabilities of Boron-Doped Lithium Cluster Cations: Ab Initio and DFT Studies Phys. Chem. Chem. Phys. 2009, 11, 5703-5710
48. Nguyen, K. A.; Lammertsma, K. Structure, Bonding, and Stability of Small Boron-Lithium Clusters J. Phys. Chem. A 1998, 102, 1608-1614
49. Nguyen, K. A.; Srinivas, G. N.; Hamilton, T. P.; Lammertsma, K. Stability of Hyperlithiated Borides J. Phys. Chem. A 1999, 103, 710-715
50. nLi, n = 1-8) and Their Anions Chem. Phys. 2010, 375, 35-45
51. 7B: A Case of the Phenomenological Shell Model Chem. Phys. Lett. 2010, 489, 75-80
52. Boldyrev, A. I.; Simons, J.; Schleyer, P. v. R. Ab Initio Study of the Electronic Structures of Lithium Containing Diatomic Molecules and Ions J. Chem. Phys. 1993, 99, 8793-8804
53. Boldyrev, A. I.; Gonzales, N.; Simons, J. Periodicity and Peculiarity in 120 First- and Second-Row Diatomic Molecules J. Phys. Chem. 1994, 98, 9931-9944
54. + Chem. Phys. Lett. 1980, 76, 601-603
55. 0/+, n = 1-8): A Case of the Phenomenological Shell Model Phys. Chem. Chem. Phys. 2010, 12, 11477-11486
56. 8: A Magic Compound Cluster Phys. Rev. B 1999, 60, 2916-2920
57. 9 Phys. Rev. B 1990, 42, 10912-10923
58. Chacko, S.; Kanhere, D. G. Evolution of the Structural and Bonding Properties of Aluminum-Lithium Clusters Phys. Rev. A 2004, 70, 023204/1-023204/9
59. Akola, J.; Manninen, M. Aluminum-Lithium Clusters: First-Principles Simulation of Geometries and Electronic Properties Phys. Rev. B 2002, 65, 245424/1-245424/8
60. Cheng, H. P.; Barnett, R. N.; Landman, U. Energetics and Structures of Aluminum-Lithium Clusters Phys. Rev. B 1993, 48, 1820-1824
61. Lee, M. S.; Gowtham, S.; He, H.; Lau, K. C.; Pan, L.; Kanhere, D. G. Geometry, Electronic Properties, and Thermodynamics of Pure and Al-Doped Li Clusters Phys. Rev. B 2006, 74, 245412/1-245412/6
62. 0/+, n = 1-8: New Insights on Their Stability J. Comput. Chem. 2012, 33, 800-809
63. Lievens, P.; Thoen, P.; Bouckaert, S.; Bouwen, W.; Vanhoutte, F.; Weidele, H.; Silverans, R. E. Evidence for Size-Dependent Electron Delocalization in the Ionization Potentials of Lithium Monocarbide Clusters Chem. Phys. Lett. 1999, 302, 571-576
64. 12 J. Am. Chem. Soc. 1993, 115, 7503-7504
65. 6 by Knudsen-Effusion Mass Spectrometry Nature 1992, 355, 432-434
66. n J. Am. Chem. Soc. 1983, 105, 5930-5932
67. n Clusters Phys. Rev. A 2002, 65, 043203/1-043203/7
68. n Clusters and Aluminum Based Binary Clusters through Electron Localization Function J. Chem. Phys. 2003, 118, 7288-7296
69. 6Sn J. Chem. Phys. 2003, 119, 12301-12307
70. n Clusters J. Phys. Chem. A 2007, 111, 4353-4361
71. nGe (n = 1-7) J. Phys. Chem. A 2009, 113, 9080-9091
72. DMOL3 is a density functional theory program distributed by Accelrys, Inc. See also: Delley, B. An All-Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules J. Chem. Phys. 1990, 92, 508-517
73. Doye, J. P. K.; Wales, D. J. 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
74. Wales, D. J.; Scheraga, H. A. Global Optimization of Clusters, Crystals, and Biomolecules Science 1999, 285, 1368-1372
75. Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior Phys. Rev. A 1988, 38, 3098-3100
76. Lee, C.; Yang, W.; 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
77. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
78. Perdew, J. P.; Wang, Y. Accurate and Simple Analytic Representation of the Electron-Gas Correlation Energy Phys. Rev. B 1992, 45, 13244-13249
79. nV with n = 1-14 Phys. Chem. Chem. Phys. 2011, 13, 16254-16264
80. Jena, P.; Khanna, S. N.; Rao, B. K. Physics and Chemistry of Small Metal Clusters; Jena, P.; Khanna, S. N.; Rao, B. K., Eds.; Plenum Press: New York, 1987.
81. 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, 2010.