| 查看: 320 | 回复: 0 | ||
[求助]
密度泛函理论
|
|
We present density functional theory calculations on the size-dependent and element-dependent structural,energetic, and magnetic properties of cationic group VI transition metal (TM = Cr, Mo, and W)–benzene(Bz = C6H6) half-sandwich and sandwich clusters.The TMBz2 sandwiches exhibit higher thermodynamic stability than the other complexes. A close correlation is found between the metal–ligand interactions and the spin multiplicities of the complexes. The cationic complexes are all magnetic and their magnetism mostly stems from the contribution of TM atoms, while very small moments are found on Bz. |
回复此楼» 猜你喜欢
球磨粉体时遇到了大的问题，请指教！
已经有8人回复
-
依托企业入选了国家启明计划青年人才。有无高校可以引进的。
已经有14人回复
-
江汉大学解明教授课题组招博士研究生/博士后
已经有3人回复
-
依托企业入选了国家启明计划青年人才。有无高校可以引进的。
已经有11人回复