Ontology highlight
ABSTRACT:
SUBMITTER: Lu QL
PROVIDER: S-EPMC7808133 | biostudies-literature | 2021 Jan
REPOSITORIES: biostudies-literature
ACS omega 20201218 1
A global search for the lowest energy structure of Co atom-doped boron clusters (CoB<sub>19</sub> <sup>+</sup>, CoB<sub>19</sub>, and CoB<sub>19</sub> <sup>-</sup> clusters) was conducted. The lowest energy structures of them are remarkably different from those of B<sub>20</sub> and CoB<sub>18</sub> <sup>-</sup> clusters. CoB<sub>19</sub> <sup>+</sup> clusters have a bowl-shaped geometry, where the Co atom is at the bottom of the bowl and is coordinated with eight B atoms. The CoB<sub>19</sub> c ...[more]