Electronic densities of states of C_(60) are calculated under tight binding approximation to reflect their covalent features,sp^(3) hybridization and its compositions are analysed.In C_(60) cluster,π orbitals play ke...Electronic densities of states of C_(60) are calculated under tight binding approximation to reflect their covalent features,sp^(3) hybridization and its compositions are analysed.In C_(60) cluster,π orbitals play key roles owing to their constituting bridge bonds and beha,ving either like electron donors or acceptors dependent on possible dopants.展开更多
Using an all-atom-all-electron self-consistent LMTO band calculation and density functional theory method,we have studied the total energy of different NbCe systems.It appears that there is an unusual interface effect...Using an all-atom-all-electron self-consistent LMTO band calculation and density functional theory method,we have studied the total energy of different NbCe systems.It appears that there is an unusual interface effect on the energy,which predicts the possibility of artificial preparation for some NbCe superlattice systems.展开更多
文摘Electronic densities of states of C_(60) are calculated under tight binding approximation to reflect their covalent features,sp^(3) hybridization and its compositions are analysed.In C_(60) cluster,π orbitals play key roles owing to their constituting bridge bonds and beha,ving either like electron donors or acceptors dependent on possible dopants.
文摘Using an all-atom-all-electron self-consistent LMTO band calculation and density functional theory method,we have studied the total energy of different NbCe systems.It appears that there is an unusual interface effect on the energy,which predicts the possibility of artificial preparation for some NbCe superlattice systems.
