E5M7+ (E=C–Pb, M=Li–Cs): A Source of Viable Star‐Shaped Clusters. Issue 13 (19th June 2018)

• Record Type: Journal Article
• Authors: Vásquez‐Espinal, Alejandro; Palacio‐Rodríguez, Karen; Ravell, Estefanía; Orozco‐Ic, Mesías; Barroso, Jorge; Pan, Sudip; Tiznado, William; Merino, Gabriel
• Is Part Of: Chemistry, an Asian journal. Volume 13:Issue 13(2018)
• Page Start: 1751
• Page End: 1755
• Publication Date: 2018-06-19
• Subjects: atomic clusters -- density functional calculations -- electronic delocalization -- global minima search -- isomerization energy decomposition analysis; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/asia.201800654
• Languages: English
• ISSNs: 1861-4728

Abstract

Abstract: Herein we report the systematic exploration of the potential energy surfaces of a series of clusters with formula E5 M7 + (E=C‐Pb and M=Li‐Cs). Fifteen of these combinations adopt a D 5 h three‐dimensional seven‐pointed star‐like structure in a singlet state, where M atoms interact electrostatically with the E5 ring. The determining factors in the relative preference of having the D 5 h structure over the most competitive isomer or vice‐versa are analyzed. These star‐shaped systems satisfy the 4n+2 Hückel's rule and exhibit a strong diatropic (σ and π) response to an external magnetic field. Abstract : Aiming for the stars : A systematic exploration of the potential energy surface of twenty‐five combinations with formula E5 M7 + (E=C–Pb, M=Li–Cs) was conducted. Fifteen of these combinations adopt a D 5 h star‐like shape with five equatorial and two axial M atoms. These systems exhibit π electronic delocalization and a diatropic response under an external magnetic field.