Structures, stabilities and infrared spectra of AgnCr clusters (n=2-12) by density functional theory calculation
257 viewsDOI:
https://doi.org/10.54939/1859-1043.j.mst.77.2022.73-78Keywords:
Silver cluster doped chromium; Density functional theory; Infrared spectroscopy.Abstract
Nanoclusters have been emerging as potential building blocks for advanced nanostructured materials with desired catalytic, magnetic, and electronic properties. However, determining the structure of doped atomic clusters encounters many difficulties. A powerful approach to assign the ground state geometries of atomic clusters has been the comparison the recorded vibrational infrared spectra with the corresponding computed ones. In this work, we theoretically investigate the vibrational infrared spectra of the ground-state structures of AgnCr (n=2-12) clusters using density functional theory (DFT) calculations. The results of the investigation are useful for in-depth studies on size growth as well as experiments for determining the cluster structures in the future.
References
[1]. Bertha Molina, A.T.-F, “Thiolated Au18 cluster: preferred Ag sites for doping, structures, and optical and chiroptical properties”, Physical Chemistry Chemical Physics, 18, 1397-403, (2016).
[2]. Chaoling Du, B.W., Fan Sun, Mingli Huang, ChongJun He, YouWen Liu, XueJin Zhang, DaningShi, “Refractive index sensitivities of plane Ag nanosphere cluster sensors”, Sensors and Actuators B: Chemical, 215, 142-5, (2015).
[3]. Lynn A. Peyser, A.E.V., Andrew P. Bartko, Robert M. Dickson, “Photoactivated Fluorescence from Individual Silver Nanoclusters”, Science, 291, 103-6, (2001).
[4]. E. Janssens, S.N., X. Wang, N. Veldeman, R.E. Silverans, and P. Lievens, “Stability patterns of transition metal doped silver clusters: Dopant- and size-dependent electron delocalization”, The European Physical Journal D, 34, 23-7, (2005).
[5]. Nguyen Thi Mai, Ngo Thi Lan, Ngo Tuan Cuong, Nguyen Minh Tam, Son Tung Ngo, Thu Thi Phung, Nguyen Van Dang, Nguyen Thanh Tung, “Systematic Investigation of the Structure, Stability, and Spin Magnetic Moment of CrMn Clusters (M = Cu, Ag, Au, and n = 2−20) by DFT Calculations”, ACS Omega, 6, 20341−20350, (2021).
[6]. P.L. Rodriguez-Kesler, A.R. Rodriguez-Dominguez, “Structural, electronic, and magnetic properties of AgnCo (n = 1–9) clusters: A first-principles study”, Computational and Theoretical Chemistry, 1066, 55-61, (2015).
[7]. Duncan M. A, “Invited review article: laser vaporization cluster sources”, Rev. Sci. Instrum. 83, 041101, (2012).
[8]. Yejun Li, Jonathan T. Lyon, Alex P. Woodham, Andr Fielicke, and Ewald Janssens, “The Geometric Structure of Silver-Doped Silicon Clusters”, Chem Phys Chem, 15, 328 – 336, (2014).
[9]. Lester Andrews and Angelo Citra, “Infrared Spectra and Density Functional Theory Calculations on Transition Metal Nitrosyls. Vibrational Frequencies of Unsaturated Transition Metal Nitrosyls”, Chem. Rev, 102, 885–912, (2002).
[10]. Peter L. Rodríguez-Kessler, Adán R. Rodríguez-Domínguez, Desmond MacLeod Carey, and Alvaro Muñoz-Castro, “Structural characterization, reactivity, and vibrational properties of silver clusters: A new global minimum for Ag16”, Phys. Chem. Chem. Phys, 22, 27255-27262 (2020).
[11]. R. Dong, X. Chen, H. Zhao, X. Wang, H. Shu, Z. Ding, L. Wei, Structural, electronic and magnetic properties of AgnFe clusters (n ⩽ 15): local magnetic moment interacting with delocalized electrons, J. Phys. B: At. Mol. Opt. Phys, 44, 035102, (2011).
[12]. Y. Gao, X. Liu, Z. Wang, “Ce@Au14: A Bimetallic Superatom Cluster with 18-Electron Rule“, J. Electronic Materials, 46, 3899–3903, (2017).
[13]. R. Xiong, D. Die, L. Xiao, Y. F. Xu, X. Y. Shen, “Probing the Structural, Electronic, and Magnetic Properties of AgnV (n=1-12) clusters”, Nanoscale Res. Lett., 12, 625, (2017).
[14]. V. M. Medel, A. C. Reber, V. Chauhan, P. Sen, A. M. Koster, P. Calaminici, S. N. Khanna, “Nature of Valence Transition and Spin Moment in AgnV+ Clusters”, J. Am. Chem. Soc, 136, 8229–8236, (2014).
[15]. Frisch, M.J., et al., Gaussian 09, Revision A.02, Gaussian. Inc., Wallingford. (2009).
[16]. P. Hohenberg and W. Kohn. “Inhomogeneous Electron Gas”, Physical Review, 136, B864, (1964).
[17]. Kundig E P, M.M., Ozin G, “Matrix synthesis and characterization of dichromium, Cr2”, Nature, 254, 503–4, (1975).
[18]. B. Simard, P. A.Hackett, A. M. James, P. R.R.Langridge-Smith, “The bond length of silver dimer”, Chem. Phys. Lett., 186, 415-422, (1991).
[19]. Kant A, S.B. “Dissociation energy of Cr2”, Journal Chemistry Physics, 45, 3161–2, (1966).
[20]. S. F. Li, Z.S., Shuli Han, Xinlian Xue, F. Wang, Q. Sun, Yu Jia, and Z. X. Guo. “Role of Ag-doping in small transition metal clusters from first-principles simulations”, Journal Chemistry Physics, 131, 184301, (2009).
[21]. P. J. Hay, W. R. Wadt, “Ab Initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg”, J. Chem. Phys, 82, 299, (1985).
