Polybenzene, A Predicted New Low Energy Form of Carbon

1992 ◽  
Vol 270 ◽  
Author(s):  
Gary B. Adams ◽  
Michael O'Keeffe ◽  
Otto F. Sankey ◽  
John B. Page
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Vibrational Spectrum ◽  
First Principles ◽  
Lower Energy ◽  
Unit Cell ◽  
Low Energy ◽  
Solid Carbon ◽  
Carbon Structure ◽  
First Principles Molecular Dynamics

ABSTRACTWe have used a first principles molecular dynamics technique to find the relaxed atomic geometry and the corresponding electronic structure of a simple novel form of threecoordinated solid carbon, which we name polybenzene. The polybenzene structure is found to have a substantially lower energy per atom (by 0.23 eV) than C60, yet contains only 24 atoms per unit cell. In addition we have calculated the zero wavevector vibrational spectrum for this novel carbon structure.

scholarly journals Protection of DNA against low-energy electrons by amino acids: a first-principles molecular dynamics study

2014 ◽  
Vol 16 (44) ◽  
pp. 24350-24358 ◽  
Author(s):  
Bin Gu ◽  
Maeve Smyth ◽  
Jorge Kohanoff
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Proton Transfer ◽  
First Principles ◽  
Low Energy ◽  
Energy Electron ◽  
Low Energy Electrons ◽  
Low Energy Electron ◽  
First Principles Molecular Dynamics

The physical shielding and chemical stabilizing of the low energy electron by glycine around the thymine through proton transfer.

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