Abstract
The ground state energies of Ag and Au in the face-centered cubic (FCC), body-centered cubic (BCC), simple cubic (SC) and the hypothetical diamond-like phase, and dimer were calculated as a function of bond length using density functional theory (DFT). These energies were then used to parameterize the many-body Gupta potential for Ag and Au. We propose a new parameterization scheme that adopts coordination dependence of the parameters using the well-known Tersoff potential as its starting point. This parameterization, over several phases of Ag and Au, was performed to guarantee transferability of the potentials and to make them appropriate for studies of related nanostructures. Depending on the structure, the energetics of the surface atoms play a crucial role in determining the details of the nanostructure. The accuracy of the parameters was tested by performing a 2 ns MD simulation of a cluster of 55 Ag atoms – a well studied cluster of Ag, the most stable structure being the icosahedral one. Within this time scale, the initial FCC lattice was found to transform to the icosahedral structure at room temperature. The new set of parameters for Ag was then used in a temperature dependent atom-by-atom deposition of Ag nanoclusters of up to 1000 atoms. We find a deposition temperature of 500 ± 50 K where low energy clusters are generated, suggesting an optimal annealing temperature of 500 K for Ag cluster synthesis. Surface energies were also calculated via a 3 ns MD simulation.
Similar content being viewed by others
References
J.S. Kim et al., Nanomed. Nanotechnol. Biol. Med. 3, 95 (2007)
H.H. Lara, L. Ixtepan-Turrent, E.N. Garza Trevino, D.K. Singh, J. Nanobiotechnology 9, 38 (2011)
S. Gurunathan, K.J. Lee, K. Kalishwaralal, S. Sheikpranbabu, R. Vaidyanathan, S.H. Eom, Biomat. 30, 6341 (2009)
N. Portney, M. Ozkan, Anal. Bioanal. Chem. 384, 620 (2006)
X. Huang, I. El-Sayed, W. Qian, M. El-Sayed, J. Am. Chem. Soc. 128, 2115 (2006)
Y.Q. Chen, C.J. Lu, Sens. Actuators B Chem. 135, 492 (2009)
E. Filippo, A. Serra, D. Manno, Sens. Actuators B Chem. 138, 625 (2009)
X. He, C. Hu, H. Liu, G. Du, Y. Xi, Y. Jiang, Sens. Actuators B Chem. 144, 289 (2010)
M.R.H. Nezhad, J. Tashkhourian, J. Khodaveisi, J. Iran. Chem. Soc. 7, S83 (2010)
R.F. Ngece, N. West, P.M. Ndangili, R.A. Olowu, A. Williams, N. Hendricks, S. Mailu, P. Baker, E. Iwuoha, Int. J. Electrochem. Sci. 6, 1820 (2011)
M.S. Bootharaju, T. Pradeep, Langmuir 27, 8134 (2011)
H. Lee, K. Chou, K. Huang, Nanotechnology 16, 2436 (2005)
D. Chen, X. Qiao, X. Qiu, J. Chen, J. Mater. Sci. 44, 1076 (2009)
S.L.C. Hsu, R.T. Wu, Mater. Lett. 61, 3719 (2007)
H. Lee, K. Chou, Z. Shih, Int. J. Adhes. Adhes. 25, 437 (2005)
A. Hu, J.Y. Guo, H. Alarifi, G. Patane, Y. Zhou, G. Compagnini, C.X. Xu, Appl. Phys. Lett. 97, 153117 (2010)
Y.C. Hung, W.T. Hsu, T.Y. Lin, L. Fruk, Appl. Phys. Lett. 99, 253301 (2011)
A. Ashkin, Phys. Rev. Lett. 24, 156 (1970)
A. Ashkin, J.M. Dziedzic, J.E. Bjorkholm, S. Chu, Opt. Lett. 11, 288 (1986)
M. Liu, T. Zentgraf, Y. Liu, G. Bartal, X. Zhang, Nat. Nanotechnol. 5, 570 (2010)
F. Svedberg, M. Kall, Faraday Disc. 132, 35 (2006)
S.R. Bhattacharyya, D. Datta, I. Shyjumon, B.M. Smirnov, T.K. Chini, D. Ghose, R. Hippler, J. Phys. D 42, 035306 (2009)
C.A.J. Lin, C.H. Lee, J.T. Hsieh, H.H. Wang, J.K. Li, J.L. Shen, W.H. Chan, H.I. Yeh, W.H. Chang, J. Med. Biol. Eng. 29, 276 (2009)
M.A. MacDonald, D.M. Chevrier, P. Zhang, H. Qian, R. Jin, J. Phys. Chem. C 115, 15282 (2011)
H. Qian, M. Zhu, U.N. Andersen, R. Jin, J. Phys. Chem. A 113, 4281 (2009)
H. Wei, Z. Wang, L. Yang, S. Tian, C. Hou, Y. Lu, Analyst 135, 1406 (2010)
J.T. Petty, C. Fan, S.P. Story, B. Sengupta, A.S.J. Iyer, Z. Prudowsky, R.M. Dickson, J. Phys. Chem. Lett. 1, 2524 (2010)
M. Takesue, T. Tomura, M. Yamada, K. Hata, S. Kuwamoto, T. Yonezawa, J. Am. Chem. Soc. 133, 14164 (2011)
D. Reinhard, B. Hall, D. Ugarte, R. Monot, Phys. Rev. B 55, 7868 (1997)
M. Blom, D. Schooss, J. Stairs, M. Kappes, J. Chem. Phys. 124, 244308 (2006)
X. Yang, W. Cai, X. Shao, J. Phys. Chem. A 111, 5048 (2007)
H.C. Weissker, C. Mottet, Phys. Rev. B 84, 165443 (2011)
L. Jensen, L.L. Zhao, G.C. Schatz, J. Phys. Chem. C 111, 4756 (2007)
F. Cleri, V. Rosato, Phys. Rev. B 48, 22 (1993)
K. Michaelian, N. Rendon, I. Garzon, Phys. Rev. B 60, 2000 (1999)
A.P. Sutton, J. Chen, Philos. Mag. Lett. 61, 139 (1990)
J. Doye, D. Wales, New J. Chem. 22, 733 (1998)
J. Mei, J.W. Davenport, G.W. Fernando, Phys. Rev. B 43, 4653 (1991)
T. Shibata, B.A. Bunker, Z.Y. Zhang, D. Meisel, C.F. Vardeman, J.D. Gezelter, J. Am. Chem. Soc. 124, 11989 (2002)
S. Zhao, S. Wang, H. Ye, J. Phys. Soc. Jpn 70, 2953 (2001)
X. Wu, Y. Wu, X. Kai, G. Wu, Y. Chen, Chem. Phys. 390, 36 (2011)
F. Pittaway, L.O. Paz-Borbon, R.L. Johnston, H. Arslan, R. Ferrando, C. Mottet, G. Barcaro, A. Fortunelli, J. Phys. Chem. C 113, 9141 (2009)
X. Shao, X. Liu, W. Cai, J. Chem. Theor. Comput. 1, 762 (2005)
P. Blaha, K. Schwarz, P. Sorantin, S.B. Trickey, Comput. Phys. Commun. 59, 399 (1990)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
C. Kittel, Introduction to Solid State Physics, 4th edn. (John Wiley & Sons, Inc., New York, 1971)
J. Neighbours, G. Alers, Phys. Rev. 111, 707 (1958)
R.L. Chantry, W. Siriwatcharapiboon, S.L. Horswell, A.J. Logsdail, R.L. Johnston, Z.Y. Li, J. Phys. Chem. C 116, 10312 (2012)
M. Needels, A.M. Rappe, P.D. Bristowe, J.D. Joannopoulos, Phys. Rev. B 46, 9768 (1992)
P. Soderlind, Phys. Rev. B 66, 176201 (2002)
Q.M. Wei, X.Y. Liu, A. Misra, Appl. Phys. Lett. 98, 111907 (2011)
F. Cleri, V. Rosato, Phys. Rev. B 48, 22 (1993)
J. Tersoff, Phys. Rev. B 37, 6991 (1988)
C.L. Dias, T. Ala-Nissila, M. Grant, M. Karttunen, J. Chem. Phys. 131, 054505 (2009)
M. Morse, Chem. Rev. 86, 1049 (1986)
F.R. Negreiros, Z. Kuntova, G. Barcaro, G. Rossi, R. Ferrando, A. Fortunelli, J. Chem. Phys. 132, 234703 (2010)
V. Beutel, H.G. Kramer, G.L. Bhale, M. Kuhn, K. Weyers, W. Demtroder, J. Chem. Phys. 98, 2699 (1993)
G. Wang, J. BelBruno, S. Kenny, R. Smith, Phys. Rev. B 69, 195412 (2004)
S. Nigam, C. Majumder, Langmuir 26, 18776 (2010)
K. Huber, H. Hertzberg, Molecular Spectra and Molecular Structure Constants of Diatomic Molecules (van Nostrand, New York, 1979), Vol. 4
A. James, P. Kowalczyk, B. Simard, J. Pinegar, M. Morse, J. Mol. Spectrosc. 168, 248 (1994)
S. Nosé, Mol. Phys. 52, 255 (1984)
W.G. Hoover, Phys. Rev. A 31, 1695 (1985)
W. Triftshauser, J.D. McGervey, Appl. Phys. 6, 177 (1975)
I. Vasiliev, B. Medasani, Surface properties of silver and aluminum nanoclusters - art. no. 690207, in Quantum dots, particles, and nanoclusters V, edited by K. Eyink, F. Szmulowicz, D. Huffaker (SPIE, 2008). ISBN 978-0-8194-7077-5/ Conference on Quantum Dots, Particles, and Nanoclusters IV, San Jose, CA (2008)
W.R. Tyson, W.A. Miller, Surf. Sci. 62, 267 (1977)
L. Vitos, A.V. Ruban, H.L. Skriver, J. Kollar, Surf. Sci. 411, 186 (1998)
V. Fiorentini, M. Methfessel, J. Phys.: Condens. Matter 8, 6525 (1996)
S.M. Foiles, M.I. Baskes, M.S. Daw, Phys. Rev. B 33, 7983 (1986)
H.L. Skriver, N.M. Rosengaad, Phys. Rev. B 46, 7157 (1992)
W. Zhang, Y. Liu, R. Cao, Z. Li, Y. Zhang, Y. Tang, K. Fan, J. Am. Chem. Soc. 130, 15581 (2008)
B.D. Todd, R.M. Lynden-Bell, Surf. Sci. 281, 191 (1993)
R. Fournier, J. Chem. Phys. 115, 2165 (2001)
W. Huang, X. Lai, R. Xu, Chem. Phys. Lett. 507, 199 (2011)
P.A. Doyle, P.S. Turner, Acta Cryst. A 24, 390 (1968)
M.A.M. Khan, S. Kumar, M. Ahamed, S.A. Alrokayan, M.S. AlSalhi, Nano. Res. Lett. 6, 434 (2011)
J.S. Kang, J. Ryu, H.S. Kim, H.T. Hahn, J. Electron. Mater. 40, 2268 (2011)
H.P. Klug, L.E. Alexander, X-ray diffraction procedures for polycrystaline and amorphous material (Wiley, New York, 1954)
R. Govindaraj, R. Kesavamoorthy, R. Mythili, B. Viswanathan, J. Appl. Phys. 90, 958 (2001)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Titantah, J., Karttunen, M. Multiphase density functional theory parameterization of the interatomic potential for silver and gold. Eur. Phys. J. B 86, 288 (2013). https://doi.org/10.1140/epjb/e2013-40067-6
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjb/e2013-40067-6