First-principles study on the structure and stability of (H2dabco)[K(ClO4)3] under hydrostatic pressure

Li Qiao-Li; Li Shen-Shen; Xiao Ji-Jun; Chen Zhao-Xu

doi:10.7498/aps.73.20240477

Abstract

The crystal structure, molecular structure, electronic structure and mechanical properties of molecular perovskite high-energetic material (H₂dabco)[K(ClO₄)₃] (DAP-2) under hydrostatic pressure ranging from 0 to 50 GPa are calculated and studied based on density functional theory. And the influences of pressure on its stability and impact sensitivity of DAP-2 are investigated. As the external pressure gradually increases, both the lattice parameters and the volume of DAP-2 crystal exhibit a monotonic decreasing trend. In the entire pressure range, the unit cell volume shrinks by up to 40.20%. By using the Birch Munnaghan equation of state to fit P-V relation, the bulk modulus B₀ and its first-order derivative B₀’ with respect to pressure are obtained to be 23.4 GPa and 4.9 GPa, respectively. The observations of the characteristic bond length and bond angle within the crystal indicate that the cage-like structure of organic cation H₂dabco²⁺ undergoes distortion at 25 GPa. Further analysis of the average fractional coordinates of the center-of-mass and Euler angles for H₂dabco²⁺ and KO₁₂ polyhedron shows that within a pressure range from 0 to 50 GPa, both the average fractional coordinates of the center-of-mass and the Euler angles exhibit fluctuations at 25 GPa, but the overall amplitude of these fluctuations is very small. Based on this finding, it is speculated that the space group symmetry of the crystal may remain unchanged in the entire pressure range. In terms of electronic structure, with the increase of pressure, the band gap value increases rapidly and reaches a maximum value at about 20 GPa, followed by a slow decreasing trend. Based on the first-principles band gap criterion and the variation of the band gap under different pressures, it is demonstrated that below 20 GPa, the impact sensitivity of DAP-2 gradually decreases with pressure increasing; however, when the pressure exceeds 20 GPa, the impact sensitivity exhibits a slow increasing trend. In addition, the elastic constants C_ij, Young’s modulus (E), bulk modulus (B), shear modulus (G), and Cauchy pressure (C₁₂ – C₄₄) all increase with pressure rising, indicating that the rigidity and ductility of the crystal under pressure are significantly strengthened. According to the mechanical stability criterion, the crystal maintains the mechanical stability throughout the pressure range.

Keywords:

Authors and contacts

1.
School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China
2.
School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China

Corresponding author: Xiao Ji-Jun, xiao_jijun@njust.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11572160).

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References

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Cited By

图 1 (a) DAP-2单胞的多面体模型示意图; (b) DAP-2单胞的球棍模型示意图; (c) 有机阳离子H₂dabco²⁺结构, K, O, Cl, C, N和H原子分别用蓝紫色、粉色、绿色、深灰色、蓝色和浅灰色表示, 而N—H…O键用青色虚线表示, 对称性代码: A: –z+1, –x+1, –y+1; B: –y+1/2, z –1/2, x; C: x –1/2, y, –z+3/2; D: z –1/2, –x+1/2, –y+1; E: x, y, z; F: –y+1/2, –z+1, x+1/2

Figure 1. (a) Schematic diagram of the polyhedral model for the unit cell of DAP-2; (b) schematic diagram of the ball-and-stick model for the unit cell of DAP-2; (c) structure of the organic cation H₂dabco²⁺. The atoms of K, O, Cl, C, N and H are represented by blue purple, pink, green, dark gray, blue, and light gray, respectively, while N—H···O bonds are represented by cyan dashed lines. Symmetry code: A: –z+1, –x+1, –y+1; B: –y+1/2, z –1/2, x; C: x –1/2, y, –z+3/2; D: z –1/2, –x+1/2, –y+1; E: x, y, z; F: –y+1/2, –z+1, x+1/2.

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图 2 不同压力下DAP-2的晶格常数a (a)和晶胞体积V (b)

Figure 2. Lattice constant a (a) and cell volume V (b) of DAP-2 crystal under different pressures.

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图 3 不同压力下DAP-2晶体中部分键长

Figure 3. Partial bond lengths in DAP-2 crystal under different pressures.

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图 4 不同压力下DAP-2晶体中部分键角

Figure 4. Partial bond angles in DAP-2 crystal under different pressures.

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图 5 有机阳离子的结构变化

Figure 5. Structural changes of organic cations H₂dabco²⁺.

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图 6 不同压力下H₂dabco²⁺阳离子的质心平均分数坐标(a)与欧拉角(b)

Figure 6. The average fractional coordinates of the centers-of-mass (a) and Euler angle (b) of H₂dabco²⁺ cation under different pressures.

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图 7 不同压力下K1O₁₂多面体(a)与K2O₁₂多面体(b)的欧拉角

Figure 7. Euler angles of K1O₁₂ polyhedron (a) and K2O₁₂ polyhedron (b) under different pressures.

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图 8 不同压力下DAP-2晶体的带隙值

Figure 8. Band gap values of DAP-2 crystal under different pressures

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图 9 0 GPa时DAP-2晶体的总态密度和分态密度图

Figure 9. Total density of states and partial density of states of DAP-2 crystal at 0 GPa.

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图 10 不同压力下DAP-2晶体的态密度图

Figure 10. Density of states of DAP-2 crystals under different pressures.

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图 11 不同压力下DAP-2晶体的弹性常数及其模量　(a)弹性常数; (b)力学稳定性; (c)B, G, E; (d)C₁₁–C₄₄

Figure 11. Elastic constants and moduli of DAP-2 crystal under different pressures: (a) Elastic constants; (b) mechanical stability; (c) B, G, E; (d) C₁₁–C₄₄.

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表 1 DAP-2晶胞参数的计算值与实验值

Table 1. The calculated and experimental values of crystal cell parameters for DAP-2.

Method	a/Å	Δa/%	α/(°)	V/Å³	ΔV/%
Experiment^[21]	14.291	—	90	2918.689	—
PBE	14.530	+1.67	90	3067.650	+5.10
PBEsol	14.288	–0.02	90	2917.954	–0.03
PBE+D3	14.282	–0.06	90	2913.178	–0.19

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[1]	Agrawal J P, Hodgson R 2007 Organic Chemistry of Explosives (New York: Wiley
[2]	Agrawal J P 2005 Propel. Explos. Pyrot. 30 316 Google Scholar
[3]	Yu Q, Yin P, Zhang J H, He C L, Imler G H, Parrish D A, Shreeve J M 2017 J. Am. Chem. Soc. 139 8816 Google Scholar
[4]	Kumar D, Imler G H, Parrish D A 2017 J. Mater. Chem. A 5 16767 Google Scholar
[5]	Bennion J C, Siddiqi Z R, Matzger A J 2017 Chem. Commun. 53 6065 Google Scholar
[6]	Zhang J H, Dharavath S, Mitchell L A, Parrish D A, Shreeve J M 2016 J. Am. Chem. Soc. 138 7500 Google Scholar
[7]	He C, Shreeve J M 2016 Angew. Chem. 128 782 Google Scholar
[8]	Liu W, Liu W L, Pang S P 2017 RSC Adv. 7 3617 Google Scholar
[9]	Xu J G, Sun C, Zhang M J, Liu B W, Li X Z, Lu J, Wang S H, Zheng F K, Guo G C 2017 Chem. Mater. 29 9725 Google Scholar
[10]	Sun C G, Zhang C, Jiang C, Yang C, Du Y, Zhao Y, Hu B C, Zheng Z S, Christe K O 2018 Nat. Commun. 9 1269 Google Scholar
[11]	Wang S, Wang Q Y, Feng X, Wang B, Yang L 2017 Adv. Mater. 29 1701898 Google Scholar
[12]	Shen C, Liu Y, Zhu Z Q, Xu Y G, Lu M 2017 Chem. Commun. 53 7489 Google Scholar
[13]	Lin J D, Li Y H, Xu J G, Zheng F K, Guo G C, Lv R X, He W C, Huang Z N, Liu J F 2018 J. Solid State Chem. 265 42 Google Scholar
[14]	Nielsen A T, Chafin A P, Christian S L, Moore D W, Nadler M P, Nissan R A, Vanderah D J, Gilardi R D, George C F, Flippen-Anderson J L 1998 Tetrahedron 54 11793 Google Scholar
[15]	Liao W Q, Zhao D W, Tang Y Y, Zhang Y, Li P F, Shi P P, Chen X G, You Y M, Xiong R G 2019 Science 363 1206 Google Scholar
[16]	Ye H Y, Tang Y Y, Li P F, Liao W Q, Gao J X, Hua X N, Cai H, Shi P P, You Y M, Xiong R G 2018 Science 361 151 Google Scholar
[17]	徐豪杰, 韩世国, 孙志华, 罗军华 2021 化学学报 79 23 Google Scholar Luo J H, Sun Z H, Han S G, Xu H J 2021 Acta Chim. Sin. 79 23 Google Scholar
[18]	He Y P, Galli G 2014 Chem. Mater. 26 5394 Google Scholar
[19]	Xing G, Mathews N, Lim S S, Yantara N, Liu X F, Sabba D, Grätzel M, Mhaisalkar S, Sum T C 2014 Nat. Mater. 13 476 Google Scholar
[20]	Guo Y L, Liu C, Tanaka H, Nakamura E 2015 J. Phys. Chem. Lett. 6 535 Google Scholar
[21]	Chen S L, Yang Z R, Wang B J, Shang Y, Sun L Y, He C T, Zhou H L, Zhang W X, Chen X M 2018 Sci. China Mater. 61 1123 Google Scholar
[22]	Chen S L, Shang Y, He C T, Sun L Y, Ye Z M, Zhang W X, Chen X M 2018 CrystEngComm 20 7458 Google Scholar
[23]	Shang Y, Huang R K, Chen S L, He C T, Yu Z H, Ye Z M, Zhang W X, Chen X M, Design 2020 Cryst. Growth Des. 20 1891 Google Scholar
[24]	Shang Y, Yu Z H, Huang R K, Chen S L, Liu D X, Chen X X, Zhang W X, Chen X M 2020 Eng. PRC. 6 1013
[25]	Shang Y, Chen S L, Yu Z H, Huang R K, He C T, Ye Z M, Zhang W X, Chen X M 2022 Inorg. Chem. 61 4143 Google Scholar
[26]	Feng Y, Zhang J, Cao W, Zhang J, Shreeve J n M 2023 Nat. Commun. 14 7765 Google Scholar
[27]	Chen S, Yi Z, Jia C, Li Y, Chen H, Zhu S, Zhang L 2023 Small 19 2302631 Google Scholar
[28]	Zhou J, Ding L, Bi F, Wang B, Zhang J 2018 J. Anal. Appl. Pyrolysis 129 189 Google Scholar
[29]	An T, He W, Chen S W, Zuo B L, Qi X F, Zhao F Q, Luo Y J, Yan Q L 2018 J. Phys. Chem. C 122 26956 Google Scholar
[30]	Jia Q, Deng P, Li X X, Hu L S, Cao X 2020 Vacuum 175 109257 Google Scholar
[31]	Deng P, Wang H, Yang X, Ren H, Jiao Q J 2020 J. Alloy. Compd. 827 154257 Google Scholar
[32]	Zhou J, Ding L, Zhao F Q, Wang B, Zhang J L 2020 Chin. Chem. Lett. 31 554 Google Scholar
[33]	Li X X, Hu S Q, Cao X, Hu L S, Deng P, Xie Z B 2020 J. Energ. Mater. 38 162 Google Scholar
[34]	Jia Q, Bai X, Zhu S, Cao X, Deng P, Hu L 2019 J. Energ. Mater. 38 377
[35]	Kresse G, Hafner J 1993 Phys. Rev. B 47 558 Google Scholar
[36]	Kresse G, Hafner J 1994 Phys. Rev. B 49 14251 Google Scholar
[37]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[38]	Kresse G, Furthmüller J 1996 Comp. Mater. Sci. 6 15 Google Scholar
[39]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[40]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[41]	Ganose A M, Savory C N, Scanlon D O 2015 J. Phys. Chem. Lett. 6 4594 Google Scholar
[42]	P J, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X l, Burke K 2008 Phys. Rev. Lett. 100 136406 Google Scholar
[43]	Le Page Y, Saxe P 2002 Phys. Rev. B 65 104104 Google Scholar
[44]	Alyoubi R Y, Raffah B M, Hamioud F, Mubarak A A 2021 Mod. Phys. Lett. B 35 2150056
[45]	Murnaghan F D 1944 P. Natl. Acad. Sci. USA 30 244 Google Scholar
[46]	Feng G Q, Jiang X X, Wei W J, Gong P F, Kang L, Li Z H, Li Y C, Li X D, Wu X S, Lin Z S 2016 Dalton T. 45 4303 Google Scholar
[47]	Agrawal P M, Rice B M, Zheng L Q, Velardez G F, Thompson D L 2006 J. Phys. Chem. B 110 5721 Google Scholar
[48]	Agrawal P M, Rice B M, Zheng L Q, Thompson D L 2006 J. Phys. Chem. B 110 26185 Google Scholar
[49]	Xiao H M, Li Y F 1995 Sci. China Ser. B 5 538
[50]	Zhu W H, Xiao J J, Ji G F, Zhao F, Xiao H M 2007 J. Phys. Chem. B 111 12715 Google Scholar
[51]	Xu X J, Zhu W H, Xiao H M 2007 J. Phys. Chem. B 111 2090 Google Scholar
[52]	Zhu W H, Xiao H M 2008 J. Comput. Chem. 29 176 Google Scholar
[53]	Zhu W H, Xiao H M 2010 Struct. Chem. 21 657 Google Scholar
[54]	Fan J Y, Su Y, Zheng Z Y, Zhang Q Y, Zhao J J 2019 J. Raman Spectrosc. 50 889 Google Scholar
[55]	Wu Q, Zhu W, Xiao H 2014 Struct. Chem. 26 477
[56]	Xiang F, Wu Q, Zhu W H, Xiao H M 2014 Struct. Chem. 25 1625 Google Scholar
[57]	Wang W P, Liu F S, Liu Q J, Wang Y G, Liu Z T 2016 Comp. Mater. Sci. 121 225 Google Scholar
[58]	Feng J 2014 APL Mater. 2 081801 Google Scholar
[59]	袁文翎, 姚碧霞, 李喜, 胡顺波, 任伟 2024 物理学报 73 086104 Google Scholar Yuan W L, Yao B X, Li X, Hu S B, Ren W 2024 Acta Phys. Sin. 73 086104 Google Scholar
[60]	Liu Q J, Ran Z, Liu F S, Liu Z T 2015 J. Alloys Compd. 631 192 Google Scholar
[61]	Chen S, Sun Y, Duan Y H, Huang B, Peng M J 2015 J. Alloys Compd. 630 202 Google Scholar
[62]	Pettifor D G 1992 Mater. Sci. Technol. 8 345 Google Scholar
[63]	Jund P, Viennois R, Tao X M, Niedziolka K, Tédenac J C 2012 Phys. Rev. B 85 224105 Google Scholar

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Vol. 73, Issue 14 - 2024-07-20

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First-principles study on the structure and stability of (H₂dabco)[K(ClO₄)₃] under hydrostatic pressure

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Corresponding author: Xiao Ji-Jun, xiao_jijun@njust.edu.cn

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