Hong-Cai Zhou, Shu-Lai Huang, Gui-Xia Li, Gui-Feng Yu, Juan Wang, Hong-Xia Bu. First-principles prediction of carbon monoxide nanotube bundles in low pressure phase [J]. Acta Physica Sinica, 2019, 68(21): 217101-1
- Acta Physica Sinica
- Vol. 68, Issue 21, 217101-1 (2019)
Fig. 1. (a) Relative energy of each CO nanotube; (b) the bond angle as a function of the diameter of each CO nanotube(a)每种CO纳米管的相对能量; (b)每种CO纳米管键角相对于直径的函数图像
Fig. 2. Lattice scanning energy diagrams (a) and cross sections (b) of various nanotubes according z direction
各纳米管z 方向晶格扫描能量图(a)和横截面图(b)
Fig. 3. (a) Phonon spectra and (b) evolution of energy as a function of time during the molecular dynamics simulations at 300 K of Tube-4− Tube-6(a) Tube-4—Tube-6的声子谱; (b)分子动力学模拟图像
Fig. 4. Structure diagram of nanotube bundleTube-4—Tube-6纳米管堆垛而成的纳米管束结构
Fig. 5. (a) Enthalpy function of five different kinds of carbon monoxide crystals; (b) band gap and structural parameters vary with pressure of Bundles-5(a)五种不同一氧化碳晶体的焓变函数; (b) Bundles-5带隙和结构参数随压强的变化
Fig. 6. Band gap of Tube-4−Tube-6Tube-4—Tube-6的能带结构
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Table 1.
Structural parameters of Tube-3−Tube-7, wheredC—C is bond length between carbon atoms, dC—O is bond length between carbon atom and oxygen atom; total energy (Etol) and cohesive energy (Ecoh); electron transfer from carbon atom to oxygen atom (CCHG—OCHG)
CO纳米管的键长dC—C和dC—O, 每个CO单元的总能量Etol和形成能Ecoh, 以及纳米管每个原胞中碳原子转移给氧原子的电荷数CCHG—OCHG
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Table 2.
Total energy of different dense packing modes of nanometer tube bundles (in eV/CO)
CO纳米管束不同密堆积方式的总能量 (单位: eV/CO)
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