Examinando por Autor "Pan, Sudip"
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Ítem Dynamical behavior of Borospherene: A Nanobubble(Nature Publishing Group, 2015-06) Martínez-Guajardo, Gerardo; Cabellos, José Luis; Díaz-Celaya, Andres; Pan, Sudip; Islas, Rafael; Chattaraj, Pratim K.; Heine, Thomas; Merino, GabrielThe 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. © 2015 Macmillan Publishers Limited.Ítem Effects of temperature on enantiomerization energy and distribution of isomers in the chiral cu13 cluster(MDPI, 2021-09) Castillo-Quevedo, Cesar; Buelna-Garcia, Carlos Emiliano; Paredes-Sotelo, Edgar; Robles-Chaparro, Eduardo; Zamora-Gonzalez, Edgar; Martin-Del-campo-solis, Martha Fabiola; Quiroz-Castillo, Jesus Manuel; Del-Castillo-Castro, Teresa; Martínez-Guajardo, Gerardo; De Leon flores, Aned; Cortez Valadez, Manuel; Ortiz Chi, Filiberto; Gaxiola, Tulio; Castillo, Santos Jesus; Vásquez Espinal, Alejandro; Pan, Sudip; Cabellos, Jose LuisIn this study, we report the lowest energy structure of bare Cu13 nanoclusters as a pair of enantiomers at room temperature. Moreover, we compute the enantiomerization energy for the interconversion from minus to plus structures in the chiral putative global minimum for temperatures ranging from 20 to 1300 K. Additionally, employing nanothermodynamics, we compute the probabilities of occurrence for each particular isomer as a function of temperature. To achieve that, we explore the free energy surface of the Cu13 cluster, employing a genetic algorithm coupled with density functional theory. Moreover, we discuss the energetic ordering of isomers computed with various density functionals. Based on the computed thermal population, our results show that the chiral putative global minimum strongly dominates at room temperature. © 2021 by the authors. Licensee MDPI, Basel, Switzerland.