Electronic structures, chemical bonds, and stabilities of <inline-formula><tex-math id="Z-20210111103614">\begin{document}${\rm{Ta}}_4{\rm{C}}_n^{-/0}  $\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="2-20201351_Z-20210111103614.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="2-20201351_Z-20210111103614.png"/></alternatives></inline-formula> (<i>n</i> = 0–4) clusters: Anion photoelectron spectroscopy and theoretical calculations

Zhang Chao-Jiang; Xu Hong-Guang; Xu Xi-Ling; Zheng Wei-Jun

doi:10.7498/aps.70.20201351

Abstract

The electronic structures, chemical bonds and stabilities of ${\rm{Ta}}_4{\rm{C}}_n^{-/0} $ (n = 0–4) clusters are investigated by combining anion photoelectron spectroscopy with theoretical calculations. The vertical detachment energy values of ${\rm{Ta}}_4{\rm{C}}_n^{-} $ (n = 0–4) anions are measured to be (1.16 ± 0.08), (1.35 ± 0.08), (1.51 ± 0.08), (1.30 ± 0.08), and (1.86 ± 0.08) eV, and the electron affinities of neutral Ta₄C_n (n = 0–4) are estimated to be (1.10 ± 0.08), (1.31 ± 0.08), (1.44 ± 0.08), (1.21 ± 0.08), and (1.80 ± 0.08) eV, respectively. It is found that the geometry structure of ${\rm{Ta}}_4^- $cluster is a tetrahedron, and the most stable structure of ${\rm{Ta}}_4{\rm{C}}_1^{-} $ has a carbon atom capping one face of the ${\rm{Ta}}_4^- $ tetrahedron, while in the ground state structure of ${\rm{Ta}}_4{\rm{C}}_2^{-} $ cluster, two carbon atoms cap two faces of the${\rm{Ta}}_4^- $ tetrahedron, respectively. The lowest-lying isomer of ${\rm{Ta}}_4{\rm{C}}_3^{-} $ cluster holds a cube-cutting-angle structure. The ground state structure of ${\rm{Ta}}_4{\rm{C}}_4^{-} $ is a 2 × 2 × 2 cube. The neutral Ta₄C_n (n = 0–4) clusters have similar structures to their anionic counterparts and the neutral Ta₄C₄ cluster can be considered as the smallest cell for α-TaC face-centered cube crystal. The analyses of molecular orbitals reveal that the SOMO of ${\rm{Ta}}_4{\rm{C}}_3^{-} $ is mainly localized on one tantalum atom, inducing a low VDE. Our results show that the Ta-Ta metal bonds are replaced by Ta-C covalent bonds gradually as the number of carbon atoms increases in ${\rm{Ta}}_4{\rm{C}}_n^{-/0} $ (n = 0–4) clusters. The per-atom binding energy values of ${\rm{Ta}}_4{\rm{C}}_n^{-/0} $ (n = 0–4) clusters are higher than those of ${\rm{Ta}}_{4+n}^{-/0} $ (n = 0–4) clusters, indicating that the formation of Ta-C covalent bonds may raise the melting point. The per-atom binding energy of neutral Ta₄C₄ is about 7.13 eV, which is quite high, which may contribute to the high melting point of α-TaC as an ultra-high temperature ceramic material.

Keywords:

Authors and contacts

1.
Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
2.
University of Chinese Academy of Sciences, Beijing 100049, China
3.
Physical Science Laboratory, Huairou National Comprehensive Science Center, Beijing 101400, China

Corresponding author: Xu Xi-Ling, xlxu@iccas.ac.cn ; Zheng Wei-Jun, zhengwj@iccas.ac.cn

Funds: Project supported by the Beijing Municipal Science & Technology Commission, China (Grant No. Z191100007219009) and the Chinese Academy of Sciences (Grant No. QYZDB-SSW-SLH024)

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Cited By

图 1 在532和266 nm条件下采集的${\rm{Ta}}_4{\rm{C}}_n^{-} $(n = 0—4)团簇负离子的光电子能谱

Figure 1. Photoelectron spectra of ${\rm{Ta}}_4{\rm{C}}_n^{-} $ (n = 0–4) cluster anions recorded with 532 (left) and 266 nm (right) photons.

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图 2 ${\rm{Ta}}_4{\rm{C}}_n^{-} $(n = 0—4)团簇负离子的低能量异构体. 相对能量是在PBEPBE/aug-cc-pVTZ/C/aug-cc-pVTZ-PP/Ta水平获得. 其中红色球代表碳原子, 青色球代表钽原子

Figure 2. Low-lying isomers of ${\rm{Ta}}_4{\rm{C}}_n^{-} $ (n = 0–4) cluster anions. The relative energies are calculated at the PBEPBE/aug-cc-pVTZ/C/aug-cc-pVTZ-PP/Ta level. Cyan and red balls stand for the tantalum and carbon atoms, respectively.

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图 3 ${\rm{Ta}}_4{\rm{C}}_n^{-} $(n = 0—4)团簇负离子的模拟光电子能谱(DOS)与实验光电子能谱对比, 竖线表示理论计算所对应的分子能级

Figure 3. Comparisons of the experimental photoelectron spectra of ${\rm{Ta}}_4{\rm{C}}_n^{-} $ (n = 0–4) with their simulated density of states (DOS) spectra. The vertical lines are the theoretically simulated spectral lines.

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图 4 中性Ta₄C_n(n = 0—4)团簇的低能量异构体

Figure 4. Low-lying isomers of neutral Ta₄C_n (n = 0–4) clusters.

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图 5 ${\rm{Ta}}_4{\rm{C}}_n^{-} $(n = 0—4)团簇负离子的实验VDE/ADE和理论VDE/ADE随碳原子增加的变化趋势

Figure 5. Experimental and theoretical VDEs and ADEs of ${\rm{Ta}}_4{\rm{C}}_n^{-} $ (n = 0–4) versus the number of carbon atoms.

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图 6 ${\rm{Ta}}_4{\rm{C}}_n^{-} $ (n = 0—4)团簇负离子的部分分子轨道示意图

Figure 6. Diagrams of the selected molecular orbitals of ${\rm{Ta}}_4{\rm{C}}_n^{-} $ (n = 0–4) cluster anions.

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图 7 ${\rm{Ta}}_4{\rm{C}}_n^{-/0} $(n = 0—4)团簇的NPA电荷(Q, |e|, 红色数值)和Wiberg键级(紫色数值), 括号中为中性团簇相对应数值

Figure 7. NPA charges (Q, in |e|, red values) and Wiberg bond indices (WBIs, purple values) of the most stable structures of ${\rm{Ta}}_4{\rm{C}}_n^{-/0} $ (n = 0–4) clusters. The values in parentheses are from the neutral clusters.

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图 8 ${\rm{Ta}}_{4+n}^{-/0} $和${\rm{Ta}}_4{\rm{C}}_n^{-/0} $(n = 0—4)团簇的单原子结合能(E_b)随碳/钽原子增加变化图

Figure 8. Size-dependence of binding energies per-atom (E_b) of ${\rm{Ta}}_{4+n}^{-/0} $ and ${\rm{Ta}}_4{\rm{C}}_n^{-/0} $ (n = 0–4) clusters.

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表 1 ${\rm{Ta}}_4{\rm{C}}_n^{-} $(n = 0—4)团簇负离子的低能量异构体的相对能量(∆E), 理论VDEs/ADEs以及实验VDEs/ADEs

Table 1. Relative energies (∆E ), theoretical VDEs and ADEs of the low-lying isomers for ${\rm{Ta}}_4{\rm{C}}_n^{-} $ (n = 0–4) cluster anions, as well as the experimental VDEs and ADEs estimated from their photoelectron spectra.

异构体		电子态	对称点群	∆E/eV	VDE/eV		ADE/eV
异构体		电子态	对称点群	∆E/eV	理论值	实验值	理论值	实验值
${\rm{Ta}}_4^{-} $	0A	C₂	²B	0	0.94	1.16	0.92	1.10
	0B	C₁	⁴A	0.30	1.32		1.16
	0C	D_2h	²B₂_u	0.92	1.59		1.39
${\rm{Ta}}_4{\rm{C}}_1^{-} $	1A	C_s	²A''	0	1.23	1.35	1.22	1.31
	1B	C_2v	²B₂	0.27	1.07		1.03
	1C	C_2v	²B₂	0.46	1.18		0.76
${\rm{Ta}}_4{\rm{C}}_2^{-} $	2A	C_s	²A''	0	1.49	1.51	1.34	1.44
	2B	C_s	²A''	0.29	1.22		1.18
	2C	C_s	⁴A''	0.30	1.05		1.04
${\rm{Ta}}_4{\rm{C}}_3^{-} $	3A	C_3v	²A₁	0	1.17	1.30	1.13	1.21
	3B	C_s	⁶A''	1.03	1.66		1.65
	3C	C_2v	²A₁	1.41	1.35		1.29
${\rm{Ta}}_4{\rm{C}}_4^{-} $	4A	D_2d	⁴B₂	0	1.70	1.86	1.69	1.80
	4B	C₁	²A	0.09	1.61	1.39	1.60	1.35
	4C	D_2d	⁶A₂	0.21	1.75		1.74

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表 2 ${\rm{Ta}}_{4+n}^{-/0} $和${\rm{Ta}}_4{\rm{C}}_n^{-/0} $(n = 0—4)团簇的单原子结合能(E_b)

Table 2. Binding energies per-atom (E_b) of ${\rm{Ta}}_{4+n}^{-/0} $ and ${\rm{Ta}}_4{\rm{C}}_n^{-/0} $ (n = 0–4) clusters.

n	E_b
n	${\rm{Ta}}_4{\rm{C}}_n^{-} $	${\rm{Ta}}_{4+n}^{-} $	Ta₄C_n	Ta₄₊_n
0	4.40	4.40	4.35	4.35
1	5.10	4.78	5.43	4.65
2	5.90	4.99	6.16	4.93
3	6.56	5.30	6.81	5.22
4	6.98	5.44	7.13	5.37

DownLoad: CSV

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Electronic structures, chemical bonds, and stabilities of ${\rm{Ta}}_4{\rm{C}}_n^{-/0} $ (n = 0–4) clusters: Anion photoelectron spectroscopy and theoretical calculations

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Electronic structures, chemical bonds, and stabilities of ${\rm{Ta}}_4{\rm{C}}_n^{-/0} $ (n = 0–4) clusters: Anion photoelectron spectroscopy and theoretical calculations

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Corresponding author: Xu Xi-Ling, xlxu@iccas.ac.cn ; Zheng Wei-Jun, zhengwj@iccas.ac.cn

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