The correlation among structure,chemical bond and stability of system of kaolnite gold is studied by using density function and discrete variation method (DET DVM).Ten models are selected without Au and with Au in dif...The correlation among structure,chemical bond and stability of system of kaolnite gold is studied by using density function and discrete variation method (DET DVM).Ten models are selected without Au and with Au in different directions and sites.The results show that the models with Au in the side of kaolnite layers are more stable than those with Au above or bellow the layer where the difference of Au O covalent bond strength is the main effect.In the models with Au in the side,the models with Au near to Al are more stable than those with Au near to the vacancy without Al,to which the differences of the charge distribution for all atoms in the models,Au O ionic bond and Si O covalent bond strength are all the important effecte.展开更多
文摘The correlation among structure,chemical bond and stability of system of kaolnite gold is studied by using density function and discrete variation method (DET DVM).Ten models are selected without Au and with Au in different directions and sites.The results show that the models with Au in the side of kaolnite layers are more stable than those with Au above or bellow the layer where the difference of Au O covalent bond strength is the main effect.In the models with Au in the side,the models with Au near to Al are more stable than those with Au near to the vacancy without Al,to which the differences of the charge distribution for all atoms in the models,Au O ionic bond and Si O covalent bond strength are all the important effecte.
