April 22, 2011

T-Carbon: A Novel Carbon Allotrope

The structure of the new carbon allotrope, T-carbon, is shown from different directions. T-carbon is obtained by replacing each carbon atom in diamond with a carbon tetrahedron. Image credit: Sheng, et al. ©2011 American Physical Society.

Physical Review Letters - T-Carbon: A Novel Carbon Allotrope

Previous work had used computational chemistry to propose T-carbon

A structurally stable crystalline carbon allotrope is predicted by means of the first-principles calculations. This allotrope can be derived by substituting each atom in diamond with a carbon tetrahedron, and possesses the same space group Fd3̅ m as diamond, which is thus coined as T-carbon. The calculations on geometrical, vibrational, and electronic properties reveal that T-carbon, with a considerable structural stability and a much lower density 1.50  g/cm3, is a semiconductor with a direct band gap about 3.0 eV, and has a Vickers hardness 61.1 GPa lower than diamond but comparable with cubic boron nitride. Such a form of carbon, once obtained, would have wide applications in photocatalysis, adsoption, hydrogen storage, and aerospace materials.

Each unit cell of the T-carbon structure contains two tetrahedrons with eight carbon atoms. As the scientists’ calculations showed, T-carbon is thermodynamically stable at ambient pressure and is a semiconductor. T-carbon is one-third softer than diamond, which is the hardest known natural material. The new carbon allotrope also has a much lower density than diamond, making it “fluffy.”

The scientists also calculated that T-carbon has large interspaces between atoms compared to other forms of carbon, which could make it potentially useful for hydrogen storage. In addition, the unique physical properties of this new carbon allotrope make it a promising material for photocatalysis, adsorption, and aerospace applications.

“We believe that, if obtained, T-carbon is so fluffy that it can be used to store hydrogen, lithium, and other small molecules for energy purposes,” Su said. “It can be used as photocatalysis for water-splitting to generate hydrogen, or as an adsorption material for environmental protection. As it has very low density but a high modulus and hardness, it is quite suitable for aerospace materials, sports materials like a tennis racket, golf club, etc., and cruiser skin, and so forth.”

The scientists also noted that T-carbon could have astronomical implications as a potential component of interstellar dust and carbon exoplanets.

“There is a long-standing puzzle in astronomy known as the ‘carbon crisis’ in interstellar dust,” Su said. “Observations by the Hubble telescope revealed that the carbon budget in dust is deep in the red, and there is not sufficient carbon in dust to account for the light distortions.”

In addition, the exoplanet WASP-12b has recently been found to have a large amount of carbon, making it the first carbon-rich exoplanet ever discovered. Since the structure of the carbon in WASP-12b is still unclear, T-carbon might also be one of possible candidates for this carbon planet.

To investigate T-carbon further, the researchers would like to synthesize the new allotrope in the lab, although they say that this would likely be very difficult.

“A synthesis of T-carbon in the lab poses a great challenge for materials scientists and chemists,” Su said. “We suggest the following ways: using the CVD technique under a negative pressure environment; detonation on diamond or graphite; crystallization of amorphous tetragonal carbon; or stretching cubic diamond under extremely large strength.”

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