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Electronic structures and related properties of a defective endohedral metallofullerene U2@C61-Def[5,6] are studied using density functional theory. It is shown that unlike the U2@C61-Def[6,6] which has a nonet ground state, the U2@C61-Def[5,6] has a quintet ground spin state with a lower total energy than the U2@C61-Def[6,6]. This is due to the antiferromagnetic coupling of the net spin electrons...
Three new carbon allotropes have been uncovered by compressing hexagonal C 20 solid based on density functional tight binding level simulations. They are identified to be energetically more favorable and stable than C 20 molecule, with the phase III structure being the energetically most favorable. The volume compression calculations suggest that the phase III has a very high anti-compressibility...
Porous carbons were prepared by the pyrolysis of pinewood in nitrogen at 773K, followed by chemical activation using different concentrations of KOH in nitrogen at 973K. Both water-washed and acid-washed samples exhibited much higher specific surface areas than unactivated carbon. The water-washed sample showed strong basicity and a high catalytic performance in the decomposition of isopropanol, even...
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