TY - JOUR
T1 - Effects of cluster size on calculation of activation energies of silicon surface reactions with H2 and HCl
AU - Kunioshi, Nílson
AU - Anzai, Keisuke
AU - Ushijima, Harunobu
AU - Fuwa, Akio
PY - 2015/5
Y1 - 2015/5
N2 - In order to determine the effect of cluster size on the calculation of activation energies of reactions at silicon surfaces, intradimer adsorption/desorption reactions of H2 and HCl with silicon clusters of various sizes and shapes were analyzed under the B3LYP/6-31G(d,p) level. Activation energies of reactions of H2 and HCl with clusters composed of different number and orientation of dimers on the surface were estimated. For clusters having dimers parallel to each other, the activation energies converged satisfactorily at three dimers, but for clusters having dimers aligned in a row, activation energies did not converge sufficiently even at four dimers. The activation energies for clusters having three dimers parallel to each other on the surface were seen to be in good agreement with values published in the literature, but considering potential application of the cluster to model intrarow and interrow reaction mechanisms, reactions of H2 and HCl with a cluster having three dimers parallel to each other and three dimers aligned in a row on the surface were also investigated, and the resultant activation energies were in even better agreement with published values.
AB - In order to determine the effect of cluster size on the calculation of activation energies of reactions at silicon surfaces, intradimer adsorption/desorption reactions of H2 and HCl with silicon clusters of various sizes and shapes were analyzed under the B3LYP/6-31G(d,p) level. Activation energies of reactions of H2 and HCl with clusters composed of different number and orientation of dimers on the surface were estimated. For clusters having dimers parallel to each other, the activation energies converged satisfactorily at three dimers, but for clusters having dimers aligned in a row, activation energies did not converge sufficiently even at four dimers. The activation energies for clusters having three dimers parallel to each other on the surface were seen to be in good agreement with values published in the literature, but considering potential application of the cluster to model intrarow and interrow reaction mechanisms, reactions of H2 and HCl with a cluster having three dimers parallel to each other and three dimers aligned in a row on the surface were also investigated, and the resultant activation energies were in even better agreement with published values.
KW - A1. Computer simulation
KW - A1. Growth models
KW - A1. Surface processes
KW - A3. Chemical vapor deposition processes
KW - B2. Semiconducting silicon
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U2 - 10.1016/j.jcrysgro.2015.02.068
DO - 10.1016/j.jcrysgro.2015.02.068
M3 - Article
AN - SCOPUS:84924096862
VL - 418
SP - 115
EP - 119
JO - Journal of Crystal Growth
JF - Journal of Crystal Growth
SN - 0022-0248
M1 - 22712
ER -