Abstract
Geometric and electronic structures of \(\hbox {W}_{m}\hbox {Cu}_{n}\, (m + n \le 7)\) cluster have been systematically calculated by density functional theory at the generalized gradient approximation level for ground-state structures. \(\hbox {W}_{m}\hbox {Cu}_{n}\) clusters with \(n = 1, 3, 5\) tend to form bipyramid structures, whereas \(\hbox {WCu}_{n}\) favour planar shapes except for \(\hbox {WCu}_{5}\). The configurations of \(\hbox {W}_{m}\hbox {Cu}_{n}\) clusters are more sensitive to the Cu atoms than the W atoms, while the average atomic binding energies and the total magnetic moments are determined by W atoms. The calculated second-order differences in energies and HOMO–LOMO energy gaps show pronounced odd–even oscillating behaviours. From the Mulliken electron population analysis, we found that Cu 4p and W 6p orbitals exhibit electronic charges and both Cu 4s and W 6s orbitals transfer electronic charges to the W 5d orbital, which lead to the extension of W–Cu bond lengths.
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This project was supported by the National Natural Science Foundation of China (Grant No. 21207051) and the Graduate Student Research Innovation Program of Jiangsu University of Science and Technology (Grant No. YCX15S-26).
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Zhicheng, Y., Xiurong, Z., Peiying, H. et al. Structures and electronic properties of \(\hbox {W}_{m}\hbox {Cu}_{n}\,(n + m \le 7)\) clusters. Bull Mater Sci 41, 48 (2018). https://doi.org/10.1007/s12034-018-1555-9
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DOI: https://doi.org/10.1007/s12034-018-1555-9