粘结长度
戒指(化学)
化学
失真(音乐)
结晶学
密度泛函理论
单一债券
分子几何学
星团(航天器)
原子物理学
计算化学
分子物理学
分子
碳纤维
材料科学
物理
晶体结构
群(周期表)
有机化学
放大器
光电子学
CMOS芯片
复合数
计算机科学
复合材料
程序设计语言
作者
Sundaram Arulmozhiraja,Takahisa Ohno
摘要
The structure and energetics of the ring isomers of C4n+2 (n=3–5) carbon clusters were studied by using coupled-cluster singles and doubles excitation theory to overcome the vast differences existing in the literature. The results obtained in the present study clearly indicate that C14, C18, and C22 carbon rings have bond-length and bond-angle alternated acetylenic minimum energy structures. Contrarily, density functional theory calculations were unable to predict these acetylenic-type structures and they ended up with the cumulenic structures. It is found from the coupled-cluster studies that the lowest-energy ring isomer for the first two members of C4n+2 series is a bond-angle alternated cumulenic D(2n+1)h symmetry structure while the same for the remaining members is a bond-length and bond-angle alternated C(2n+1)h symmetry structure. In C4n+2 carbon rings, Peierls-type distortion, transformation from bond-angle alternated to bond-length alternated minimum energy structures, occurs at C14 carbon ring.
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