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Elucidation of the molecular and electronic structures of some magic silver clusters Agn (n = 8, 18, 20)

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Abstract

Density functional theory (DFT) calculations were carried out to explore the geometric, spectroscopic, and electronic properties of three magic silver clusters Agn (n = 8, 18, and 20) in detail. The computed results show that the global minima of these clusters are compact, near-spherical structures, while other low-lying isomers exhibit oblate or prolate shapes. Vertical ionization energies for the low-lying isomers were also computed and assigned with respect to available experimental values. Although several isomers were predicted to have similar energies, their electronic and vibrational signatures were quite distinctive, meaning that they could be used as fingerprint signals to distinguish between isomers. In addition, the electronic structures of these systems were explored using the phenomenological shell model. Calculations for the coinage metal clusters M20 (M = Cu, Ag, Au) indicated that the structures and properties of the Ag cluster are similar to those of the Cu cluster in that both Cu20 and Ag20 prefer a compact structure whereas Au20 prefers to adopt a tetrahedral form.

Shell Orbitals of Ag8 Cluster

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References

  1. Yang X, Cai W, Shao X (2007) J Phys Chem A 111:5048

  2. Matulis VE, Mazheika AS, Ivashkevich OA (2008) J Mol Struct 850:61

  3. Zhao S, Ren YL, Ren Y, Wang JJ, Yin WP (2010) J Phys Chem A 114:4917

  4. Liao MS, Bonifassi P, Leszczynski J, Ray PC, Huang MJ, Watts DJ (2010) J Phys Chem A 114:12701

  5. Barngrover BM, Aikens CM (2011) J Phys Chem A 115:11818

  6. Namasivayam SKR, Ganesh S, Avimanyu B (2011) Int J Med Res 1:131

  7. Ansari MA, Khan HM, Khan AA, Malik A, Sultan A, Shahid MM (2011) Biol Med 3:141

  8. Zheng J, Dickson RM (2002) J Am Chem Soc 124:13982

  9. Vosch T, Antoku Y, Hsiang JC, Richards CI, Gonzalez JI, Dickson RM (2007) Proc Natl Acad Sci USA 104:12616

  10. Fenwick O, Coutiño-Gonzalez E, Grandjean D, Baekelant W, Richard F, Bonacchi S, Vos DD, Lievens P, Roeffaers M, Hofkens J, Samorif P (2016) Nature Mater 15:1017

  11. Collings BA, Athanassenas K, Rayner DM, Hackett PA (1994) Chem Phys Lett 227:490

  12. Krückeberg S, Dietrich G, Lützenkirchen K, Schweikhard L, Walther C, Ziegler J (1996) Int J Mass Spectrom 155:141

  13. Harb M, Rabilloud F, Simon D, Rydlo A, Lecoultre S, Conus F, Rodrigues V, Félix C (2008) J Chem Phys 129:194108

  14. Shayeghi A, Götz DA, Johnston RL, Schäfer R (2015) Eur Phys J D 69:152

  15. Fournier R (2001) J Chem Phys 115:2165

  16. Bonačić-Koutecky V, Veyret V, Mitrić R (2001) J Chem Phys 115:10450

  17. Chen M, Dyer JE, Li K, Dixon DA (2013) J Phys Chem A 117:8298

  18. Jin Y, Tian Y, Kuang X, Zhang C, Lu C (2015) J Phys Chem A 119:6738

  19. Duanmu K, Truhlar DG (2015) J Phys Chem C 119:9617

  20. Fielicke A, Rabin I, Meijer G (2006) J Phys Chem A 110:8060

  21. McKee ML, Samokhvalov A (2017) J Phys Chem A 121:5018

  22. Tol J v d, Jia D, Li Y, Chernyy V, Bakker JM, Nguyen MT, Lievens P, Janssens E (2017) Phys Chem Chem Phys 19:19360

  23. Katakuse I, Ichihara T, Fujita Y, Matsuo T, Sakurai T, Matsuda H (1985) Int J Mass Spectrom 67:229

  24. Katakuse I, Ichihara T, Fujita Y, Matsuo T, Sakurai T, Matsuda H (1986) Int J Mass Spectrom 74:33

  25. Alonso JA (2000) Chem Rev 100:637

  26. de Heer WA, Knight WD, Chou MY, Cohen ML (1987) Solid State Phys 40:93

  27. Alonso JA, March NH (1989) Electrons in metals and alloys. Academic, London

  28. Akeby H, Panas I, Petterson LGM, Siegbahn P, Wahlgren U (1990) J Phys Chem 94:5471

  29. Koutecký VB, Burda J, Mitrić R, Ge M, Zampella G, Fantucci P (2002) J Chem Phys 117:3120

  30. Pyykkö P (1988) Chem Rev 88:563

  31. Schwerdtfeger P, Dolg M, Schwarz WHE, Bowmaker GA, Boyd PDW (1989) J Chem Phys 91:1762

  32. Assadollahzadeh B, Schwerdtfeger P (2009) J Chem Phys 131:064306

  33. Häkkinen H, Moseler M, Landman U (2002) Phys Rev Lett 89:033401

  34. Nhat PV, Si NT, Leszczynski J, Nguyen MT (2017) Chem Phys 493:140

  35. Knight WD, Clemenger K, de Heer WA, Saunders WA, Chou MY, Cohen ML (1984) Phys Rev Lett 52:2141

  36. Clemenger K (1995) Phys Rev B 32:1359

  37. Frisch MJ et al (2009) Gaussian 09, revision B.01. Gaussian, Inc., Wallingford

  38. Perdew JP, Wang Y (1992) Phys Rev B 45:13244

  39. Hay PJ, Wadt WR (1985) J Chem Phys 82:299

  40. Peterson KA (2003) J Chem Phys 119:11099

  41. Peterson KA, Puzzarini C (2005) Theor Chem Accounts 114:283

  42. Tian D, Zhang H, Zhao J (2007) Solid State Commun 144:174

  43. Beutel V, Kramer HG, Bhale GL, Kuhn M, Weyers K, Demtroder W (1993) J Chem Phys 98:2699

  44. Simard B, Hackett PA (1990) J Mol Spectrosc 142:310

  45. Jackschath C, Rabin I, Schulze W (1992) Z Phys D At Mol Clusters 22:517

  46. Piacente V, Gingerich KA (1972) High Temp Sci 4:312

  47. Pereiro M, Baldomir D (2005) Phys Rev A 72:045201

  48. Bonacic-Koutecky V (1993) J Chem Phys 98:7981

  49. Zhao J, Luo Y, Wang G (2001) Eur Phys J D 14:309

  50. Fernández EM, Soler JM, Garzón IL (2004) Phys Rev B 70:165403

  51. Torbatian Z, Hashemifar SJ, Akbarzadeh H (2014) J Chem Phys 140:084314

  52. Lecoultre S, Rydlo A, Buttet J, Félix C, Gilb S, Harbich W (2011) J Chem Phys 134:184504

  53. Rodríguez-Kessler PL, Pan S, Florez E, Cabellos JL, Merino G (2017) J Phys Chem C 121:19420

  54. Dhillon H, Fournier R (2013) Comput Theor Chem 1021:26

  55. Wang J, Wang G, Zhao J (2003) Chem Phys Lett 380:716

  56. Yang M, Jackson KA, Jellinek J (2006) J Chem Phys 125:144308

  57. Bouwen W, Vanhoutte F, Despa F, Bouckaert S, Neukermans S, Kuhn LT, Weidele H, Lievens P, Silverans RE (1999) Chem Phys Lett 314:227

  58. Sun WG, Wang JJ, Lu C, Xia XX, Kuang XY, Hermann A (2017) Inorg Chem 56:1241

  59. Yan ZH, Hua N, Jing W, Sua X, Guoa X, Liu Y (2010) Phys Lett A 374:1033

  60. Baletto F, Ferrando R (2005) Rev Mod Phys 77:371

  61. Li ZH, Truhlar DG (2014) Chem Sci 5:2605

  62. Höltzl T, Veszprémi T, Lievensc P, Nguyen MT (2010) Chapter 14: Phenomenological shell model and aromaticity in metal clusters. In: Chattaraj PK (ed) Aromaticity and metal clusters. CRC, Boca Raton, pp 271–296

  63. Johansson MP, Pyykkö P (2004) Phys Chem Chem Phys 6:2907

  64. Jackson KA (1993) Phys Rev B 47:9715

  65. Anak B, Bencharif M, Rabilloud F (2014) RSC Adv 4:13001

  66. Wyrwas RB, Alvarez MM, Khoury JT, Price RC, Schaaff TG, Whetten RL (2007) Eur Phys J D 43:91

  67. Zhu M, Aikens CM, Hollander FJ, Schatz GC, Jin R (2008) J Am Chem Soc 130:5883

  68. Cuong NT, Nguyen HMT, Nguyen MT (2013) Phys Chem Chem Phys 15:15404

  69. Rabilloud F (2013) Eur Phys J D 67:18

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Acknowledgements

We are grateful to Ton Duc Thang University, Vietnam (DEMASTED) for its support. MTN is indebted to FWO-Vlaanderen for its continuing support.

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Correspondence to Minh Tho Nguyen.

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The authors declare that they have no competing interests.

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This paper belongs to Topical Collection International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday

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Nhat, P.V., Si, N.T. & Nguyen, M.T. Elucidation of the molecular and electronic structures of some magic silver clusters Agn (n = 8, 18, 20). J Mol Model 24, 209 (2018). https://doi.org/10.1007/s00894-018-3730-8

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