The geometrical structures and binding energies of Ge_mSi_n mixed clusters(s=m+n≤10) have been optimized based upon the nonorthogonal tight-binding scheme. Ge_mSi_n mixed clusters are found similar in structures with...The geometrical structures and binding energies of Ge_mSi_n mixed clusters(s=m+n≤10) have been optimized based upon the nonorthogonal tight-binding scheme. Ge_mSi_n mixed clusters are found similar in structures with Si_n and Ge_n(but with lower symmetries) and the binding energies of the mixed clusters are between the corresponding values of the Si_n and Ge_n.展开更多
Lenard-Jones 6-12 potential has been used to simulate the surface processes offace-centered cubic C60. A concerted exchange mechbosm was found most favorable forthe drigration of a C60 molecule absorbed on fcc (100) s...Lenard-Jones 6-12 potential has been used to simulate the surface processes offace-centered cubic C60. A concerted exchange mechbosm was found most favorable forthe drigration of a C60 molecule absorbed on fcc (100) surface. A Monte Carlo sedationhas shown that slabs in fcc (110) and (100) surface melt in layers in the temperature range0f 700K-1000K.展开更多
The imine salt was formed initially by the addition of an organolithium compound to the aromatic nitricle.This type of reaction usually leads to cyclic products,such as triazines.We discussed the mechanism of organoli...The imine salt was formed initially by the addition of an organolithium compound to the aromatic nitricle.This type of reaction usually leads to cyclic products,such as triazines.We discussed the mechanism of organolithium compounds catalyzed trimerization of nitriles and study the catalystic charateristics.Using this new method,the yield of triazines was improved.展开更多
文摘The geometrical structures and binding energies of Ge_mSi_n mixed clusters(s=m+n≤10) have been optimized based upon the nonorthogonal tight-binding scheme. Ge_mSi_n mixed clusters are found similar in structures with Si_n and Ge_n(but with lower symmetries) and the binding energies of the mixed clusters are between the corresponding values of the Si_n and Ge_n.
文摘Lenard-Jones 6-12 potential has been used to simulate the surface processes offace-centered cubic C60. A concerted exchange mechbosm was found most favorable forthe drigration of a C60 molecule absorbed on fcc (100) surface. A Monte Carlo sedationhas shown that slabs in fcc (110) and (100) surface melt in layers in the temperature range0f 700K-1000K.
文摘The imine salt was formed initially by the addition of an organolithium compound to the aromatic nitricle.This type of reaction usually leads to cyclic products,such as triazines.We discussed the mechanism of organolithium compounds catalyzed trimerization of nitriles and study the catalystic charateristics.Using this new method,the yield of triazines was improved.
