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

Article ID	Journal	Published Year	Pages	File Type
5384100	Chemical Physics Letters	2011	6 Pages	PDF

Abstract

âº Electronic structure of graphite-like and disordered domains of active carbon. âº DFT calculations of polyradicals. âº Structural transformations in disordered carbon upon change of multiplicity. âº Antiferromagnetic character of conjugated spin-active centers. âº Non-interacting singly-occupied orbitals within conjugation chain.

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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

Authors

Oleksiy V. Khavryuchenko, Volodymyr D. Khavryuchenko, Vladyslav V. Lisnyak, Gilles H. Peslherbe,