Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
Phys Rev Lett. 2012 Sep 7;109(10):105501. doi: 10.1103/PhysRevLett.109.105501. Epub 2012 Sep 4.
A metastable carbon nanotube with single, double, and triple bonds has been predicted from ab initio simulation. It results from the relaxation of an ideal carbon nanotube with chirality (2,1), without any potential barrier between the ideal nanotube and the new structure. Ten-membered carbon rings are formed by breaking carbon bonds between adjacent hexagons; eight-membered rings, already present in the ideal structure, become the smallest rings. This structure is stable in molecular dynamics simulations at temperatures up to 1000 K. Raman, infrared, and optical absorption spectra are simulated to allow its identification in the laboratory. The structure can be described as a double helical chain with alternating single, double, and triple bonds, where the chains are bridged by single bonds.
从第一性原理模拟中预测到一种具有单键、双键和三键的亚稳态碳纳米管。它是由手性（2,1）理想碳纳米管弛豫而来，在理想纳米管和新结构之间没有任何势垒。十个碳原子环是通过打破相邻六边形之间的碳键形成的；八个碳原子环已经存在于理想结构中，成为最小的环。该结构在高达 1000 K 的温度下的分子动力学模拟中是稳定的。模拟了拉曼、红外和光吸收光谱，以允许在实验室中对其进行识别。该结构可以描述为具有交替单键、双键和三键的双链螺旋链，其中链由单键桥接。
