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Article

Investigation of Structures, Stabilities, and Electronic and Magnetic Properties of Niobium Carbon Clusters Nb7Cn (n = 1–7)

by
Hui-Fang Li
1,
Huai-Qian Wang
1,2,*,
Jia-Ming Zhang
2,
Lan-Xin Qin
1,
Hao Zheng
2 and
Yong-Hang Zhang
2
1
College of Engineering, Huaqiao University, Quanzhou 362021, China
2
College of Information Science and Engineering, Huaqiao University, Xiamen 361021, China
*
Author to whom correspondence should be addressed.
Molecules 2024, 29(8), 1692; https://doi.org/10.3390/molecules29081692
Submission received: 26 February 2024 / Revised: 3 April 2024 / Accepted: 8 April 2024 / Published: 9 April 2024
(This article belongs to the Topic Theoretical, Quantum and Computational Chemistry)
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Abstract

The geometrical structures, relative stabilities, and electronic and magnetic properties of niobium carbon clusters, Nb7Cn (n = 1–7), are investigated in this study. Density functional theory (DFT) calculations, coupled with the Saunders Kick global search, are conducted to explore the structural properties of Nb7Cn (n = 1–7). The results regarding the average binding energy, second-order difference energy, dissociation energy, HOMO-LUMO gap, and chemical hardness highlight the robust stability of Nb7C3. Analysis of the density of states suggests that the molecular orbitals of Nb7Cn primarily consist of orbitals from the transition metal Nb, with minimal involvement of C atoms. Spin density and natural population analysis reveal that the total magnetic moment of Nb7Cn predominantly resides on the Nb atoms. The contribution of Nb atoms to the total magnetic moment stems mainly from the 4d orbital, followed by the 5p, 5s, and 6s orbitals.
Keywords: density functional theory; geometrical structure; stability; density of states; magnetic properties density functional theory; geometrical structure; stability; density of states; magnetic properties

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MDPI and ACS Style

Li, H.-F.; Wang, H.-Q.; Zhang, J.-M.; Qin, L.-X.; Zheng, H.; Zhang, Y.-H. Investigation of Structures, Stabilities, and Electronic and Magnetic Properties of Niobium Carbon Clusters Nb7Cn (n = 1–7). Molecules 2024, 29, 1692. https://doi.org/10.3390/molecules29081692

AMA Style

Li H-F, Wang H-Q, Zhang J-M, Qin L-X, Zheng H, Zhang Y-H. Investigation of Structures, Stabilities, and Electronic and Magnetic Properties of Niobium Carbon Clusters Nb7Cn (n = 1–7). Molecules. 2024; 29(8):1692. https://doi.org/10.3390/molecules29081692

Chicago/Turabian Style

Li, Hui-Fang, Huai-Qian Wang, Jia-Ming Zhang, Lan-Xin Qin, Hao Zheng, and Yong-Hang Zhang. 2024. "Investigation of Structures, Stabilities, and Electronic and Magnetic Properties of Niobium Carbon Clusters Nb7Cn (n = 1–7)" Molecules 29, no. 8: 1692. https://doi.org/10.3390/molecules29081692

APA Style

Li, H.-F., Wang, H.-Q., Zhang, J.-M., Qin, L.-X., Zheng, H., & Zhang, Y.-H. (2024). Investigation of Structures, Stabilities, and Electronic and Magnetic Properties of Niobium Carbon Clusters Nb7Cn (n = 1–7). Molecules, 29(8), 1692. https://doi.org/10.3390/molecules29081692

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