A density-functional theory investigation of the electronic structure of the active carbon graphite-like and amorphous domains

作者：Khavryuchenko Oleksiy V^*; Khavryuchenko Volodymyr D; Lisnyak Vladyslav V; Peslherbe Gilles H

来源：Chemical Physics Letters, 2011, 513(4-6): 261-266.

DOI：10.1016/j.cplett.2011.08.009

The electronic structure of model clusters of the graphite-like and disordered amorphous domains of active carbon has been calculated with density-functional theory (B3LYP/SVP). Structural transformations of amorphous clusters are observed upon change of multiplicity, and high-multiplicity states are found to be the most stable. Spin-active centers tend to form conjugated chains with an electronic structure made up of non-interacting singly-occupied orbitals.

• 出版日期2011-9-15