title: Dynamical behavior of Borospherene: A Nanobubble.
abstract: 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.
authors.affiliation: 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.
authors.forename: Gerardo
authors.initials: G
authors.lastname: Martínez-Guajardo
authors.affiliation: 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.
authors.forename: José Luis
authors.initials: JL
authors.lastname: Cabellos
authors.affiliation: 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.
authors.forename: Andres
authors.initials: A
authors.lastname: Díaz-Celaya
authors.affiliation: Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology Kharagpur, 721302, India.
authors.forename: Sudip
authors.initials: S
authors.lastname: Pan
authors.affiliation: Departamento de Ciencias Químicas, Facultad de Ciencias Exactas Universidad Andres Bello, República 275, Santiago, Chile.
authors.forename: Rafael
authors.initials: R
authors.lastname: Islas
authors.affiliation: Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology Kharagpur, 721302, India.
authors.forename: Pratim K
authors.initials: PK
authors.lastname: Chattaraj
authors.affiliation: Center of Functional Nanomaterials (NanoFun), School of Engineering and Science, Jacobs University, Bremen, Bremen, 28759, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Heine
authors.affiliation: 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.
authors.forename: Gabriel
authors.initials: G
authors.lastname: Merino