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. Issue 34 (27th May 2020)

• Record Type: Journal Article
• Authors: Pham, Hung Tan; Phan, Cam-Tu Dang; Nguyen, Minh Tho; Tam, Nguyen Minh
• Is Part Of: RSC advances. Volume 10:Issue 34(2020)
• Page Start: 19781
• Page End: 19789
• Publication Date: 2020-05-27
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d0ra01316a
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Geometric shape of the lowest-energy structure M@Ge5 E5 + . Abstract : A pentagonal hetero-prismatic structural motif was found for singly transition metal doped M@Ge5 E5 + clusters, where the transition metal atom is located at the centre of a (5/5) Ge5 E5 prism in which Ge is mixed with either P or As atoms. Structural characterization indicates that each (5/5) Ge5 E5 prism is established by joining of two Ge3 E2 and Ge2 E3 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 Ge5 E5 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 Ge5 E5 + tube which likely induce thermodynamic stability for the resulting M@Ge5 E5 + cluster. CMO analysis illustrates that the conventional 18 electron count is recovered in the M@Ge5 E5 + cations.