Stable three-dimensional metallic carbon with interlocking hexagons

Abstract

Design and synthesis of 3D metallic carbon that is stable under ambient conditions has been a long-standing dream. We predict the existence of such phases, T6- and T14-carbon, consisting of interlocking hexagons. Their dynamic, mechanical, and thermal stabilities are confirmed by carrying out a variety of state-of-the-art theoretical calculations. Unlike the previously studied K4 and the simple cubic high pressure metallic phases, the structures predicted in this work are stable under ambient conditions. Equally important, they may be synthesized chemically by using benzene or polyacenes molecules.