Abstract
The valence electronic structure of a newly synthesized binary noble metal nitride PtN is obtained by utilizing an empirical electronic theory. The results reveal that the valence electron configuration of the nitride is: Pt 6s 0.143, 6p 1.286, 5d 3.0; N 2s 0.5694, 2p 2.4306. Such a configuration is different from that used to generate pseudopotential for the first principle calculations, and may explain why the calculated and experimental values of the bulk modulus of PtN cannot coincide. In addition, we also calculate the cohesive energy of this new phase based on the valence electronic structure, which is −674.75 kJ/mol.
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Eremets, M. I., Gavriliuk, A. G., Trojan, I. A. et al., Single-bonded cubic form of nitrogen, Nature Material, 2004, 8: 558.
Liu, A. Y., Cohen, M. L., Prediction of new low compressibility solids, Science, 1989, 245: 841.
Perlin, P., Jauberthie-Carllon, C., Paul Itie, J. et al., Raman scattering and X-ray-absorption spectroscopy in gallium nitride under high pressure, Phys. Rev. B, 1992, 45: 83.
Grossman, J. C., Mizel, A., Cote, M., Cohen, M. L. et al., Transition metals and their carbides and nitrides: Trends in electronic and structural properties, Phys. Rev. B, 1999, 60: 6343.
Mattesini, M., Ahuja, R., Johansson, B., Cubic Hf3N4 and Zr3N4: A class of hard materials, Phys. Rev. B, 2003, 68: 184108.
Gregoryanz, E., Sanloup, C., Somayazulu, M. et al., Synthesis and characterization of a binary noble metal nitride, Nature Mater., 2004, 5: 294.
Sealy, C., Noble metal nitrides under pressure, Mater. Today, 2004, 7: 15.
Yu, S. H., Empirical electronic theory of solids and molecules, Chin. Sci. Bull, (in Chinese), 1978, 23: 217.
Guo, Y. Q., Yü, R. H., Zhang, R. L. et al., Calculation of magnetic properties and analysis of valence electronic structures of LaT13−xAlx (T = Fe, Co) compounds, J. Phys. Chem. B, 1998, 102: 9.
Pauling, L., The Nature of the Chemical Bond, New York: Cornell University Press, 1960.
Liu, Z. L., Valence Structures of Alloys and Composition Design (in Chinese), Beijing: Science Press, 1990.
Zhang, R. L., Empirical Electronic Theory of Solids and Molecules (in Chinese), Changchun: Jilin Science and Technology, 1993.
Xu, W. D., Zhang, R. L., Yu, R. H., Calculations for crystal cohesive energy of transition metal compounds, Sci. in China, 1989, 33(3): 351–360.
Li, P. J., Xiong, Y. H., Liu, S. X., Electron theory study on mechanism of action of cobalt in Fe-Co-Cr based high-alloy steel, Chinese Science Bulletin, 2003, 48: 208.
Ho, K. M., Fu, C. L., First-principles calculation of the equilibrium ground-state properties of transition metals: Application to Nb & Mo, Phys. Rev. B, 1983, 28: 5480.
Eichinger, B. E., Rigby, D., Stein, J., Cohesive properties of Ultem and related molecules from simulations, Polymer, 2002, 43: 599.
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Fan, C., Sun, L., Zhang, J. et al. Valence electronic structure and cohesive property of a binary noble metal nitride. Chin.Sci.Bull. 50, 1079–1082 (2005). https://doi.org/10.1360/982004-622
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DOI: https://doi.org/10.1360/982004-622