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First principles study of electronic structure for cubane-like and ring-shaped structures of M4
clusters (M = Mn, Fe, Co, Ni, Cu)
27.S. M. J. Aubin, N. R. Dilley, I. Pardi, J. Krzystek, M. W. Wemple, L.-C. Brunel, M. B. Maple, G. Christou, and D. N. Hendrickson, J. Am. Chem. Soc. 120, 4991 (1998);
27.G. Aromi, S. M. J. Aubin, M. A. Bolcar, G. Christou, H. J. Eppley, K. Folting, D. N. Hendrickson, J. C. Huffman, R. C. Squire, H.-L. Tsai, S. Wang, and M. W. Wemple, Polyhedron 17, 3005 (1998).
29.S.-W. Lai, K.-K. Cheung, M. C.-W. Chan, and C.-M. Che, Angew. Chem., Int. Ed. 37, 182 (1998);
29.Y. Ma, H.-Y. Chao, Y. Wu, S. T. Lee, W.-Y. Yu, and C.-M. Che, Chem. Commun. 2491 (1998).
37.J. Yoo, E. K. Brechin, A. Yamaguchi, M. Nakano, J. C. Huffman, A. L. Maniero, L.-C. Brunel, K. Awaga, H. Ishimoto, G. Christou, and D. N. Hendrickson, Inorg. Chem. 39, 3615 (2000).
38.H. Miyasaka, K. Nakata, L. Leeren, C. Coulon, Y. Nakazawa, T. Fujisaki, K.-i. Sugiura, M. Yamashita, and R. Clérac, J. Am. Chem. Soc. 128, 3770 (2006).
39.C. J. Milios, A. Prescimone, A. Mishra, S. Parsons, W. Wernsdorfer, G. Christou, S. P. Perlepes, and E. K. Brechin, Chem. Commun. 153 (2007).
46.Vienna ab initio simulation package (VASP), Technische Universität Wien, (1999);
58.A. S. Chaves, G. G. Rondina, M. J. Piotrowski, P. Tereshchuk, and J. L. F. Da Silva, J. Phys. Chem. A 118, 10813 (2014);
58.S. Datta, R. Banerjee, and A. Mookerjee, 142 024309 (2015).
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Spin-polarized DFT has been used to perform a comparative study of the geometricstructures and electronic properties for isolated M4X4 nano clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like 3D structure with M = Mn, Fe, Co, Ni, Cu ; X = O, S. These two structural patterns of the M4X4 clusters are commonly found as building blocks in several poly-nuclear transition metal complexes in inorganic chemistry. The effects of the van der Waals corrections to the physical properties have been considered in the electronic structure calculations employing the empirical Grimme’s correction (DFT+D2). We report here an interesting trend in their relative structuralstability - the isolated M4O4 clusters prefer to stabilize more in the planar structure, while the cubane-like 3D structure is more favorable for most of the isolated M4S4 clusters than their planar 2D counterparts. Our study reveals that this contrasting trend in the relative structuralstability is expected to be driven by an interesting interplay between the s-d and p-d hybridization effects of the constituents’ valence electrons.
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