Analysis of the electronic delocalization in some B12´s isoelectronic analogues doped with beryllium and/or carbon

In the current work, a new family of isoelectronic analogues to B12 is reported. The construction of this family was performed through the isoelectronic substitution principle to generate species such as B11C+, B11Be-, B10BeC, B10C22+, B10Be22- B9Be2C-, and B9BeC2+. The search for the global minimum was realized employing genetic algorithms, while the induced magnetic field, electronic localization function, magnetic current densities, and multicenter aromaticity criteria were calculated to understand their electronic delocalization. Our results show that, in general, C atoms avoid hypercoordination, whereas we have found species with Be atoms located in hypercoordinated positions that are relatively stable. Our analysis of aromaticity indicates that B12 has double and disk aromaticity. Mono, double or triple substitution of B by C+ or Be- reduces somewhat the aromaticity of the clusters, but less in the case of Be- substitution RI is grateful with Fondecyt 11160927 and Fondecyt 1201436 projects for the financial supporting. DI is grateful for the financial support by CONICYT PFCHA/DOCTORADO NACIONAL/2019 – 21190427. BZ-G acknowledges the financial support given by Conacyt Project (258647). This work has also been supported by the Ministerio de Economía y Competitividad (MINECO) of Spain (Projects CTQ2017-85341-P, CTQ2016-77558-R, and MDM-2017- 0767) and the Generalitat de Catalunya (projects 2017SGR39 and 2017SGR348, Xarxa de Referència en Química Teòrica i Computacional, and ICREA Academia 2014 prize for M.S.)