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我们构造出一种新的类笼形C32异构体,不包含五边形和六边形结构,具有D2h对称性。采用密度泛函理论DFT的rb3lyp方法在6 31G(d)基组水平上进行了相关计算。计算结果表明它是一种稳定的构型。
We have constructed a new class of C32-like clathrates that do not contain pentagonal and hexagonal structures and have D2h symmetry. The rb3lyp method using density functional theory (DFT) is based on the 631G (d) basis set. The calculation shows that it is a stable configuration.