Martínez-Guajardo Gerardo, Cabellos José Luis, Díaz-Celaya Andres, Pan Sudip, Islas Rafael, Chattaraj Pratim K, Heine Thomas, Merino Gabriel
1] Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida. Km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex, 97310, Mérida, Yuc., México [2] Unidad Académica de Ciencias Químicas, Área de Ciencias de la Salud, Universidad Autónoma de Zacatecas, Km. 6 carretera Zacatecas-Guadalajara s/n, Ejido La Escondida C. P. 98160, Zacatecas, Zac., México.
Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida. Km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex, 97310, Mérida, Yuc., México.
Sci Rep. 2015 Jun 22;5:11287. doi: 10.1038/srep11287.
The global minimum structure of borospherene (B40) is a cage, comprising two hexagonal and four heptagonal rings. Born-Oppenheimer Molecular Dynamics simulations show that continuous conversions in between six and seven membered rings take place. The activation energy barrier for such a transformation is found to be 14.3 kcal · mol(-1). The completely delocalized σ- and π-frameworks, as well as the conservation of the bonding pattern during rearrangement, facilitate the dynamical behavior of B40. B40 is predicted to act as a support-free spherical two-dimensional liquid at moderate temperature. In other words, B40 could be called as a nanobubble.
硼球烯（B40）的全局最小结构是一个笼子，由两个六边形环和四个七边形环组成。玻恩-奥本海默分子动力学模拟表明，六元环和七元环之间会发生连续转换。发现这种转变的活化能垒为14.3千卡·摩尔⁻¹。完全离域的σ和π骨架，以及重排过程中键合模式的守恒，促进了B40的动力学行为。预计B40在中等温度下可作为无支撑的球形二维液体。换句话说，B40可以被称为纳米气泡。
