scholarly journals Communication: Electronic structure of the solvated chloride anion from first principles molecular dynamics

2013 ◽  
Vol 138 (18) ◽  
pp. 181102 ◽  
Author(s):  
Cui Zhang ◽  
Tuan Anh Pham ◽  
François Gygi ◽  
Giulia Galli
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
First Principles ◽  
Chloride Anion ◽  
First Principles Molecular Dynamics

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.

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