Russian Journal of Organic Chemistry

, Volume 47, Issue 10, pp 1468–1473 | Cite as

Multilayer diamond-like carbon structures and their boron- and nitrogen-substituted analogs: A quantum-chemical study

Article

Abstract

Steric and electronic structures of diamond-like carbon systems and their boron- and nitrogen-substituted analogs were studied in terms of the density functional theory (B3LYP/6-31G*). The examined systems were found to be structurally stable, and their geometric parameters approached those typical of standard diamond-like structures. Boron-containing structures could exhibit semiconducting properties.

Keywords

Boron Boron Atom Frontier Molecular Orbital Mulliken Charge Analogous Bond 

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Copyright information

© Pleiades Publishing, Ltd. 2011

Authors and Affiliations

  1. 1.Institute of Physical and Organic ChemistrySouthern Federal UniversityRostov-on-DonRussia

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