A remarkable mixture of germanium with phosphorus and arsenic atoms making stable pentagonal hetero-prisms[M@Ge5E5](+), E = P, As and M = Fe, Ru, Os
| Autor: | Nguyen Minh Tam, Minh Tho Nguyen, Hung Tan Pham, Cam-Tu D. Phan |
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| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Materials science
General Chemical Engineering Chemistry Multidisciplinary GROWTH-PATTERNS chemistry.chemical_element Germanium CLUSTERS PHOTOELECTRON-SPECTROSCOPY DENSITY-FUNCTIONAL THEORY ENERGY Transition metal MAGNETIC-PROPERTIES GEOMETRIES Atom Cluster (physics) ELECTRON-COUNTING RULES Science & Technology Dopant Doping SILICON CLUSTERS General Chemistry Acceptor Crystallography Chemistry chemistry CAGE Physical Sciences TRANSITION Natural bond orbital |
| Popis: | A pentagonal hetero-prismatic structural motif was found for singly transition metal doped M@Ge5E5 + clusters, where the transition metal atom is located at the centre of a (5/5) Ge5E5 prism in which Ge is mixed with either P or As atoms. Structural characterization indicates that each (5/5) Ge5E5 prism is established by joining of two Ge3E2 and Ge2E3 strings in a prismatic fashion rather than two Ge5 and E5 strings. Each string results from a remarkable mixture of Ge and E atoms and contains only one E-E connection due to the fact that Ge-E bonds are much stronger than E-E connections. From the donor-acceptor perspective, the Ge5E5 tube donates electrons to the M center, which behaves as an acceptor. NBO atomic charge and ELI_D analyses demonstrate such electrostatic interactions of the M dopant with a Ge5E5 + tube which likely induce thermodynamic stability for the resulting M@Ge5E5 + cluster. CMO analysis illustrates that the conventional 18 electron count is recovered in the M@Ge5E5 + cations. ispartof: RSC ADVANCES vol:10 issue:34 pages:19781-19789 ispartof: location:England status: published |
| Databáze: | OpenAIRE |
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