دورية أكاديمية
Transition Metal Behavior of Heavier Alkaline Earth Elements in Doped Monocyclic and Tubular Boron Clusters
| العنوان: | Transition Metal Behavior of Heavier Alkaline Earth Elements in Doped Monocyclic and Tubular Boron Clusters |
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| المؤلفون: | Li-juan Cui, Xue Dong, Yu-qian Liu, Sudip Pan, Zhong-hua Cui |
| سنة النشر: | 2023 |
| مصطلحات موضوعية: | Biophysics, Biochemistry, Cell Biology, Genetics, Neuroscience, Physiology, Pharmacology, Biotechnology, Evolutionary Biology, Sociology, Immunology, Cancer, Infectious Diseases, Computational Biology, Astronomical and Space Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, transition metal behavior, thorough global minimum, substantial covalent interaction, structural search reveals, potential energy surface, highly symmetrical structures, heavier alkaline earth, electron counting rule, design highly symmetric, 8 , 30 , 2 , 18 |
| الوصف: | Quantum chemical calculations are carried out to design highly symmetric-doped boron clusters by employing the transition metal behavior of heavier alkaline earth (Ae = Ca, Sr, and Ba) metals. Following an electron counting rule, a set of monocyclic and tubular boron clusters capped by two heavier Ae metals were tested, which leads to the highly symmetric Ae 2 B 8 , Ae 2 B 18 , and Ae 2 B 30 clusters as true minima on the potential energy surface having a monocyclic ring, two-ring tubular, and three-ring tubular boron motifs, respectively. Then, a thorough global minimum (GM) structural search reveals that a monocyclic B 8 ring capped with two Ae atoms is indeed a GM for Ca 2 B 8 and Ba 2 B 8 , while for Sr 2 B 8 it is a low-lying isomer. Similarly, the present search also unambiguously shows the most stable isomers of Ae 2 B 18 and Ae 2 B 30 to be highly symmetric two- and three-ring tubular boron motifs, respectively, capped with two Ae atoms on each side of the tube. In these Ae-doped boron clusters, in addition to the electrostatic interactions, a substantial covalent interaction, specifically the bonding occurring between ( n – 1)d orbitals of Ae and delocalized orbitals of boron motifs, provides the essential driving force behind their highly symmetrical structures and overall stability. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | unknown |
| العلاقة: | https://figshare.com/articles/journal_contribution/Transition_Metal_Behavior_of_Heavier_Alkaline_Earth_Elements_in_Doped_Monocyclic_and_Tubular_Boron_Clusters/24903237Test |
| DOI: | 10.1021/acs.inorgchem.3c03536.s001 |
| الإتاحة: | https://doi.org/10.1021/acs.inorgchem.3c03536.s001Test https://figshare.com/articles/journal_contribution/Transition_Metal_Behavior_of_Heavier_Alkaline_Earth_Elements_in_Doped_Monocyclic_and_Tubular_Boron_Clusters/24903237Test |
| حقوق: | CC BY-NC 4.0 |
| رقم الانضمام: | edsbas.FFFD69DC |
| قاعدة البيانات: | BASE |
| DOI: | 10.1021/acs.inorgchem.3c03536.s001 |
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