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采用基于密度泛函理论的DMol3程序对荷电的短开口单壁碳纳米管进行了结构优化计算. 结果表明, 体系的总能量随荷电量按抛物线规律变化, 体系的最高占据分子轨道能量随荷电量按线性规律变化, 碳管荷一定量负电荷时总能量最低, 碳管具有正的电子亲合势, 荷一定量负电荷的单壁碳纳米管比电中性的单壁碳纳米管结构更稳定. 荷电量较小时, 单壁碳纳米管的原子结构随荷电量的变化很小, 忽略碳管原子结构的变化仍能得到体系的总能量和最高占据分子轨道能量随荷电量变化的正确定性结果. 荷电量较大时, 开口单壁碳纳米管的端口原子结构首先受到影响, 形成喇叭口形状. 随着荷电量的增加, 碳管端口的原子结构将变得不稳定, 最终导致碳管原子结构的破坏.
The structure optimization of charged short-opening single-walled carbon nanotubes (CNTs) was carried out by DMol3 program based on density functional theory. The results show that the total energy of the system changes with the law of parabola and the highest occupied molecular orbital energy The quantity of electricity changes according to a linear rule. The total energy of the carbon nanotubes is the lowest when they are negatively charged. The carbon nanotubes have a positive electron affinity. The negatively charged single-walled carbon nanotubes More stable.When the charge is small, the atomic structure of single-walled carbon nanotubes with small changes in charge, ignoring the changes in the atomic structure of the carbon nanotubes can still get the total energy of the system and the highest occupied molecular orbital energy changes with the charge is correct Qualitative results. When the charge is large, the atomic structure of the port opening of single-walled carbon nanotube (SWNT) is firstly affected and the shape of flare is formed. As the charge increases, the atomic structure of SWNT becomes unstable, The destruction of the atomic structure.