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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structures,Stabilities,and Electronic and Optical Properties of C62 Fullerene Isomers
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Structures,Stabilities,and Electronic and Optical Properties of C62 Fullerene Isomers

机译：C62富勒烯异构体的结构，稳定性以及电子和光学性质

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The 2385 classical isomers and four nonclassical isomers of fullerene C62 have been studied by PM3,HCTH/ 3-21G//SVWN/STO-3G,B3LYP/6-31G(d)//HCTH/3-21G,and B3LYP/6-31G(d)//B3LYP/6-31G(d).The C_s:7mbr isomer,with a chain of four adjacent pentagons surrounding a heptagon,is predicted to be the most stable isomer,followed by C2v:4mbr which is 3.15 kcal/mol higher in energy.C2:0032 with three pairs of adjacent pentagons is the most stable isomer in the classical framework.To clarify the relative stabilities of C62 isomers at high temperatures,the entropy contributions are taken into account on the basis of the Gibbs energy at the B3LYP/6-31G(d) level.Analyses reveal that C_s:7mbr prevails in a wide temperature range.The vibrational frequencies of the five most stable C62 fullerene isomers are also predicted at the B3LYP/6-31G-(d) level,and the simulated IR spectra show important differences in positions and intensities of the vibrational modes for different isomers.The nucleus-independent chemical shift and the density of states of the three most stable isomers show that the square in C2v:4mbr and the adjacent pentagons in C_s:7mbr and C2:0032 possess high chemical reactivity.In addition,the electronic spectra and second-order hyperpolarizabilities are determined by means of ZINDO and the sum-over-states mode.The intensity-dependent refractive index gamma(-omega;omega,omega,-omega) at omega = 2.3305 eV of C_s:7mbr is very large because of resonance with the external field.The second-order hyperpolarizabilities of the five most stable isomers of C62 are predicted to be larger than those of C60.
机译：PM3，HCTH / 3-21G // SVWN / STO-3G，B3LYP / 6-31G（d）// HCTH / 3-21G和B3LYP / 6已研究了2385个富勒烯C62的经典异构体和四个非经典异构体-31G（d）// B3LYP / 6-31G（d）。C_s：7mbr异构体具有四个相邻的五边形，围绕一个七边形，被认为是最稳定的异构体，其后是C2v：4mbr，为3.15具有三对相邻五边形的C2：0032是经典构架中最稳定的异构体。为澄清C62异构体在高温下的相对稳定性，在熵的基础上考虑了熵的贡献。吉布斯能量处于B3LYP / 6-31G（d）水平，分析表明C_s：7mbr在较宽的温度范围内占主导地位，并且在B3LYP / 6-31G-（也预测了五个最稳定的C62富勒烯异构体的振动频率。 d）水平，并且模拟的红外光谱显示出不同异构体的振动模式的位置和强度存在重要差异。三种最稳定的异构体的半胱氨酸位移和状态密度表明，C2v：4mbr中的正方形和C_s：7mbr和C2：0032中的相邻五边形具有较高的化学反应性。此外，电子光谱和二阶超极化率是通过ZINDO和求和状态模式确定。在ω= 2.3305 eV时C_s：7mbr的强度相关折射率gamma（-omega; omega，omega，-omega）由于与外部共振而非常大预测C62的五个最稳定异构体的二阶超极化率将大于C60。

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