Coaxial Triple-Layered versus Helical Be6B11− Clusters: Dual Structural Fluxionality and Multifold Aromaticity
Dr. Jin-Chang Guo
Institute of Materials Science & Department of Chemistry, Xinzhou Teachers University, Xinzhou, 034000 Shanxi, China
Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan, 030006 China
Search for more papers by this authorLin-Yan Feng
Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan, 030006 China
Search for more papers by this authorYing-Jin Wang
Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan, 030006 China
Search for more papers by this authorSaid Jalife
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
Search for more papers by this authorAlejandro Vásquez-Espinal
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
Search for more papers by this authorJosé Luis Cabellos
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
Search for more papers by this authorSudip Pan
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
Search for more papers by this authorCorresponding Author
Prof. Dr. Gabriel Merino
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
Search for more papers by this authorCorresponding Author
Prof. Dr. Hua-Jin Zhai
Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan, 030006 China
Search for more papers by this authorDr. Jin-Chang Guo
Institute of Materials Science & Department of Chemistry, Xinzhou Teachers University, Xinzhou, 034000 Shanxi, China
Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan, 030006 China
Search for more papers by this authorLin-Yan Feng
Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan, 030006 China
Search for more papers by this authorYing-Jin Wang
Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan, 030006 China
Search for more papers by this authorSaid Jalife
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
Search for more papers by this authorAlejandro Vásquez-Espinal
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
Search for more papers by this authorJosé Luis Cabellos
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
Search for more papers by this authorSudip Pan
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
Search for more papers by this authorCorresponding Author
Prof. Dr. Gabriel Merino
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
Search for more papers by this authorCorresponding Author
Prof. Dr. Hua-Jin Zhai
Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan, 030006 China
Search for more papers by this authorAbstract
Two low-lying structures are unveiled for the Be6B11− nanocluster system that are virtually isoenergetic. The first, triple-layered cluster has a peripheral B11 ring as central layer, being sandwiched by two Be3 rings in a coaxial fashion, albeit with no discernible interlayer Be−Be bonding. The B11 ring revolves like a flexible chain even at room temperature, gliding freely around the Be6 prism. At elevated temperatures (1000 K), the Be6 core itself also rotates; that is, two Be3 rings undergo relative rotation or twisting with respect to each other. Bonding analyses suggest four-fold (π and σ) aromaticity, offering a dilute and fluxional electron cloud that lubricates the dynamics. The second, helix-type cluster contains a B11 helical skeleton encompassing a distorted Be6 prism. It is chiral and is the first nanosystem with a boron helix. Molecular dynamics also shows that at high temperature the helix cluster readily converts into the triple-layered one.
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