Diamond-like clathrates ideally obtained from the coalescence of carbon cages form a wide class of hypothetical carbon crystals which can be designed from topological arguments. The structural and electronic properties of a novel hexagonal carbon clathrate with a full four-fold coordination and only 16 atoms per unit cell are obtained from first-principle density-functional calculations and compared to those of other diamond-like crystalline forms.
Benedek, G., Bernasconi, M., Gambirasio, A. (2003). The carbon clathrate hex-C16. PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 237(1), 296-300 [10.1002/pssb.200301764].
The carbon clathrate hex-C16
BENEDEK, GIORGIO;BERNASCONI, MARCO;
2003
Abstract
Diamond-like clathrates ideally obtained from the coalescence of carbon cages form a wide class of hypothetical carbon crystals which can be designed from topological arguments. The structural and electronic properties of a novel hexagonal carbon clathrate with a full four-fold coordination and only 16 atoms per unit cell are obtained from first-principle density-functional calculations and compared to those of other diamond-like crystalline forms.
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