Advances in Structural Properties and High-Pressure Synthesis of Diamond Nanothreads
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摘要: 金刚石纳米线是一类由有机分子经高压聚合反应构筑的一维晶态纳米材料，其独特的sp3杂化碳骨架赋予了它优异的力学、热学及电学特性。系统综述了金刚石纳米线在结构预测、合成策略与性质研究方面的进展。理论研究表明，金刚石纳米线具有宽带隙、高载流子迁移率及优异的机械性能，且可通过杂原子掺杂、缺陷引入和晶格应变等手段，有效调控其电子结构。在合成方面，以苯、氟苯、均三嗪、立方烷等为前驱体，通过高压固相反应已成功制备多种有序晶态纳米线；借助前驱体分子设计、共晶工程与反应条件调控，实现了纳米线的功能化修饰和杂原子掺杂。近年来，以1-萘酸为前驱体，成功制备出百微米级金刚石纳米线聚合物单晶，首次实现了该材料各向异性热导率的直接测量。最后，总结了当前研究瓶颈，展望了金刚石纳米线在精确结构调控、多功能化及降低合成压力等方向的未来发展趋势。Abstract: Diamond nanothreads are one-dimensional crystalline nanomaterials formed by the polymerization of organic molecules under high pressure. Their sp3-hybridized carbon framework endows them with exceptional mechanical, thermal, and electrical properties. This paper systematically reviews the progress in structural prediction, synthesis strategies, and property studies of this material. Theoretical investigations have demonstrated that diamond nanothreads possess wide band gaps, high carrier mobility, and excellent mechanical performance, and that their electronic structure can be effectively tuned through heteroatom doping, defect introduction, and lattice strain. Regarding the synthesis, a variety of ordered crystalline nanothreads have been successfully prepared via high-pressure solid-state reactions using precursors such as benzene, fluorobenzene, pyridazine, s-triazine, and cubane. Through rational precursor molecular design, cocrystal engineering, and regulation of reaction conditions, functionalization and heteroatom doping synthesis have been realized. In recent years, the successful preparation of polymer single crystals with sizes up to hundreds of micrometers using 1-naphthoic acid as the precursor has enabled, for the first time, the direct measurement of anisotropic thermal conductivity. This paper also provides an outlook on future research directions concerning precise structural control, multifunctionalization, and reduced-pressure synthesis.
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图 1 金刚石纳米线的3种预测结构(a) tube (3,0)、(b) polymer Ⅰ和(c) polytwistane（以红色数字标记中间苯环碳原子序号，以黑色数字标记上方苯环碳原子序号，以蓝色数字标记下方苯环碳原子序号）[36]
Figure 1. Three predicted structure of diamond nanothreads (a) tube (3,0), (b) polymer Ⅰ and (c) polytwistane (The carbon atom sequence numbers of the middle benzene ring are marked in red, those of the upper benzene ring are marked in black, and those of the lower benzene ring are marked in blue.) [36]
图 4 (a) 以呋喃、噻吩和吡咯等五元杂环芳香分子为前驱体衍生的金刚石纳米线结构，(b) 计算得到的吡咯、呋喃和噻吩的电荷密度图、(c) 可能的带隙范围和(d) 应力-应变曲线[50]
Figure 4. (a) Structures derived from five-membered heterocyclic aromatic molecules such as furan, thiophene and pyrrole as precursors; (b) the calculated charge density map, (c) the possible band gap range and (d) the stress-strain curves[50]
图 5 (a) 沿六方晶系c轴排列的单晶纳米线的透射电子显微镜图像显示间距为6.4 Å的条纹延伸达数十纳米[24]，(b) 通过同步辐射X射线与中子衍射2种实验测得的PDF曲线[24]，(c) 苯纳米线沿c轴和b轴方向观测的结构模型[55]，(d) 沿c轴方向和(e) 沿b轴方向苯纳米线晶体的X射线衍射图像与预测一致[55]
Figure 5. (a) Transmission electron microscopy images show stripes with a spacing of 6.4 Å extending for tens of nanometers[24]; (b) PDF curves obtained from both synchrotron X-ray and neutron diffraction experiments[24]; (c) structural models of benzene nanothreads observed along the c-axis and b-axis directions[55]; (d) X-ray diffraction patterns of the benzene nanothreads crystal along the c-axis direction and (e) along the b-axis direction, which are consistent with the predictions[55]
图 7 一系列二取代苯分子（(a) 二乙炔基苯DEB、(b) 二硝基苯DNB、(c) 二氰基苯DCB、(d) 二氰基苯-二乙炔基苯共晶DCB-DEB、(e) 二硝基苯-二乙炔基苯共晶DNB-DEB、萘-全氟萘共晶C10H8-C10F8）的晶体堆积结构，(f) 其平行π堆积参数的分布关系[62]
Figure 7. Crystal packing structures of (a) 1,4-dinitrobenzene (DNB), (b) 1,4-diethynylbenzene (DEB), (c) 1,4-dicyanobenzene (DCB), (d) DCB-DEB cocrystal, (e) DNB-DEB cocrystal and naphthalene-perfluoronaphthalene cocrystal (C10H8-C10F8), and (f) the correlation of π-stack parameters[62]
图 8 (a) 1,2,3-三氟苯合成zipper polymer的反应路径[66]，(b) 1,3,5-三氟苯合成polymer Ⅰ的反应路径[67]，(c) 苯酚和五氟苯酚组成的共晶在12 GPa下发生聚合反应[68]
Figure 8. (a) Reaction pathway of 1,2,3-trifluorobenzene to zipper polymer[66]; (b) reaction pathway of 1,3,5-trifluorobenzene to polymer Ⅰ[67]; (c) co-crystal of phenol and pentafluorophenol undergoes polymerization at 12 GPa[68]
图 10 (a) 1-萘甲酸（1-NA）中π…π堆叠的几何参数，(b) 退火前后1-NA单晶的光学显微图像，(c) 1-NA纳米线的定量13C固态核磁共振谱图及拟合结果和(d) 确定的局域结构示意图[30]
Figure 10. (a) Geometric parameters of π…π stacking in 1-naphthoic acid (1-NA); (b) optical microscopic images of 1-NA single crystals before and after annealing; (c) quantitative 13C ssNMR spectrum of 1-NA nanothreads, along with fitting results, and (d) schematic illustration of the determined local structure[30]
图 12 (a)惰性原子提升均三嗪在高压下反应选择性的示意图[28]，(b) 晶态碳氮纳米线产物的二维XRD衍射花样[28]，(c) 高分辨透射电子显微图像[28]和(d) 选区电子衍射图像[28]，(e) 不同压力所得产物的气相质谱（GC-MS）检测结果[28]，(f) 均三嗪加成反应路径的理论模拟：前线轨道分析示意图[28]
Figure 12. (a) Schematic illustration of inert atom-enhanced selectivity in the reaction of s-triazine under high pressure[28]; (b) two-dimensional XRD diffraction pattern of the crystalline carbon-nitrogen nanothread product[28]; (c) high-resolution transmission electron microscopy image and (d) selected area electron diffraction pattern[28]; (e) gas chromatography-mass spectrometry (GC-MS) analysis results of products obtained at different pressures[28]; (f) theoretical simulation of the addition reaction pathway of s-triazine: schematic diagram of frontier orbital analysis[28]
图 13 (a) 立方烷在高压下反应示意图[41]，(b) 高分辨透射电镜TEM形貌[41]，(c) 碳K边电子能量损失谱（EELS）表征分析[41]，(d) 在30 GPa单轴压力作用下的分子动力学模拟结果[41]
Figure 13. (a) Reaction pathway of cubane[41]; (b) high-resolution imaging of the cubane-derived nanothreads[41];(c) carbon K-edge electron energy loss spectroscopy (EELS) analysis of polycubane crystals[41]; (d) molecular dynamics simulation under uniaxial stress of 30 GPa[41]
图 14 (a) 在1.6和5.5 GPa下1-NA金刚石纳米线晶体在b-c平面上的原位X射线断层扫描图像[30]，(b) 室温下1-NA金刚石纳米线晶体在c轴方向上的时域热反射谱（右上角插图显示了正在测量的单晶样品）[30]，1-NA金刚石纳米线晶体在偏移方向(c) 沿a轴的热导率Λa和(d) 沿b轴的热导率Λb[30]
Figure 14. (a) In situ X-ray computed tomography images of 1-NA diamond nanothreads crystals on the b-c plane at 1.6 and 5.5 GPa[30]; (b) the TDTR data of 1-NA diamond nanothreads crystals along the c-axis at room temperature (The inset in the upper right corner shows the single crystal sample being measured)[30]; (c) thermal conductivity Λa along the a-axis and (d) Λb along the b-axis of 1-NA diamond nanothreads crystals in the offset direction[30]
图 15 聚FDCA的电化学性能测试：(a) 循环伏安图，扫描速率为0.5 mV/s，(b) 放电/充电过程中的电压-比容量曲线，(c) 电化学循环性能，电流密度为0.1 A/g，(d) 在不同电流密度测试条件下的倍率性能[74]
Figure 15. Electrochemical performance tests of poly-FDCA: (a) cyclic voltammogram, scan rate of 0.5 mV/s; (b) voltage-capacity curves during discharge/charge process; (c) electrochemical cycling performance, current density of 0.1 A/g; (d) rate performance under different current density test conditions[74]
表 1 金刚石纳米线的预测结构-力学性能关系对比
Table 1. Comparison of predicted structural-mechanical property relationships for diamond nanothreads
Structure type Energy per (CH)6/eV Young’s
modulus/ TPaCross-sectional
area/Å2Stiffness/nN Strength/nN Tube (3,0) 0.73[15] 1.78[1]/1.16[15] 15.8[41] 168[2]/174[12] 15.7[2]/15.8[12] Tube (3,0) with 2 SW defects 0.85[6] 167[6] 26.4[6] Polymer Ⅰ 0.82[15] 0.98[15] 13.8[41] 130[2] 12.6[2] Polytwistane 0.57[15] 1.11[15] 14.0[41] Zipper polymer 1.04[15] 1.08[15] 13.9[41] Syn (partially saturated, DS=4) 82.2[40] Anti (partially saturated, DS=4) 60.9[40] Tube (3,0) with (1,4): CH3 161[12] 14.5[12] Tube (3,0) with (1,4): NH2 163[12] 14.8[12] Tube (3,0) with (1,4): OH 170[12] 15.4[12] Tube (3,0) with (1,4): F 164[12] 14.4[12] Tube (3,0) with (1,4): pyr 179[12] 14.9[12] 
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表 2 金刚石纳米线的预测结构-电学性能关系对比
Table 2. Comparison of predicted structural-electrical property relationships for diamond nanothreads
Structure type Band gap/eV Tube (3,0) 3.89[15]/3.92[9]/3.76[12] Tube (3,0) with 1–3 SW defects 4.07–4.53[9] Polymer Ⅰ 4.79[15]/4.82[9] Polytwistane 3.52[15] Zipper polymer 4.11[15] Tube (3,0) with (1,4): CH3 3.95[12] Tube (3,0) with (1,4): NH2 3.60[12] Tube (3,0) with (1,4): OH 4.06[12] Tube (3,0) with (1,4): F 3.49[12] Tube (3,0) with (1,4): pyr 2.50[12] Syn (partially saturated, DS =4) 1.84[40] Anti (partially saturated, DS =4) 3.94[40]
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表 3 不同前驱体体系合成金刚石纳米线的合成条件、产物结构和潜在反应机理的对比
Table 3. Comparison of synthesis conditions, product structures, and proposed synthetic mechanisms for diamond nanothreads synthesized from different precursor systems
Precursor Pressure/
GPaTemperature/
KReaction pathway Obtained structure type Benzene[24] 20 RT [4+2]+zipper polymerization DS-4/6 mixture Aniline[29] 33 550 [4+2] NH2- DNT Phenol[61] >20 RT [4+2]+hydrogen transfer DS-4 DNT 1,2,3-trifluorobenzene[66] 20.1 RT [4+2]+zipper polymerization Zipper polymer 1,3,5-trifluorobenzene[67] 30 RT Free radical 1,2 addition Polymer Ⅰ Phenol/pentafluorophenol cocrystal[68] 12 RT [4+2] DNT 1-naphthoic acid [30] 20 573 Regional selective [4+2] Unsaturated hexagonal DNT Furan[25] 10-15 RT [4+2] Furan-derived DNT 2,5-furandicarboxylic acid[74] 11 RT [4+2] Syn-furan DNT Thiophene[26] 35 RT [4+2] Thiophene-derived DNT s-triazine[28] 10.2 573 Peri-cage addition C/N tube (3,0) Pyridine[27] 23 RT Tube (3,0), DS-4/6 mixture Cubane[41] 25 523 Free radical polymerization Nearly 100% sp3-DNT
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