Dangling bond energetics in carbon nitride and phosphorus carbide thin films with fullerene-like and amorphous structure

Gueorguiev GK; Broitman E; Furlan A; Stafstrom S; Hultman L

Chemical Physics Letters, Vol.482, No.1-3, 110-113, 2009

DOI10.1016/j.cplett.2009.09.083 Export Citation

Dangling bond energetics in carbon nitride and phosphorus carbide thin films with fullerene-like and amorphous structure

Gueorguiev GK, Broitman E, Furlan A, Stafstrom S, Hultman L

The energy cost for dangling bond formation in Fullerene-like Carbon Nitride (FL-CNx) and Phosphorus carbide (FL-CPx) as well as their amorphous counterparts: a-CNx, a-CPx, and a-C has been calculated within the framework of Density Functional Theory and compared with surface water adsorption measurements. The highest energy cost is found in the FL-CNx ( about 1.37 eV) followed by FL-CPx compounds (0.62-1.04 eV). (C) 2009 Elsevier B. V. All rights reserved.