TY - JOUR
T1 - Bond passivation model
T2 - Diagram of carbon nanoparticle stability
AU - Rotkin, Slava V.
AU - Suris, Robert A.
N1 - Funding Information:
This work was partially supported by RFBR grant no. 96-15-96348, and (S.V.R.) by RFBR grant no. 98-02-18117.
PY - 1999/10/4
Y1 - 1999/10/4
N2 - A new heuristic model for the calculation of the formation energy of the carbon nanoclusters was proposed. The model uses only three parameters: two energies, Ec and ℰ5, are determined from the comparison with the experimental data, the results of computer simulations for various carbon nanoclusters, and the last one is the dangling carbon bond energy, Eb. The knowledge of the energies of the formation of the carbon cluster series, obtained in the frame of the unified phenomenological approach, allows one to judge the relative energetic stability of these clusters. The dangling bond passivation is shown to change drastically the phase diagram of the co-existence of the clusters of the different type.
AB - A new heuristic model for the calculation of the formation energy of the carbon nanoclusters was proposed. The model uses only three parameters: two energies, Ec and ℰ5, are determined from the comparison with the experimental data, the results of computer simulations for various carbon nanoclusters, and the last one is the dangling carbon bond energy, Eb. The knowledge of the energies of the formation of the carbon cluster series, obtained in the frame of the unified phenomenological approach, allows one to judge the relative energetic stability of these clusters. The dangling bond passivation is shown to change drastically the phase diagram of the co-existence of the clusters of the different type.
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U2 - 10.1016/S0375-9601(99)00586-1
DO - 10.1016/S0375-9601(99)00586-1
M3 - Article
AN - SCOPUS:0345984503
SN - 0375-9601
VL - 261
SP - 98
EP - 101
JO - Physics Letters, Section A: General, Atomic and Solid State Physics
JF - Physics Letters, Section A: General, Atomic and Solid State Physics
IS - 1-2
ER -