On the nature of bonding in binary Be2O2 and Si2O2 clusters: rhombic four-center four-electron π and σ bonds.
Wang K1, Wang YJ, Li DZ, Ou T, Zhao XY, Zhai HJ.
Physical chemistry chemical physics : PCCP.Phys Chem Chem Phys.2016 Apr 14;18(14):9594-601. doi: 10.1039/c6cp00532b. Epub 2016 Mar 21.
The structural and electronic properties and chemical bonding of binary Be2O2 and Si2O2 clusters have been studied using quantum chemical calculations at the B3LYP level. For the Be2O2 cluster, the potential energy surface is probed by unbiased structural searches and the global-minimum structure wa
Hu Y1, Wang C1, Dong H1,2, Wallace RM2, Cho K2, Wang WH1, Wang W1,2.
ACS applied materials & interfaces.ACS Appl Mater Interfaces.2016 Mar 23;8(11):7595-600. doi: 10.1021/acsami.6b01068. Epub 2016 Mar 10.
Indium (In) out-diffusion through high-k oxides severely undermines the thermal reliability of the next generation device of III-V/high-k based metal oxide semiconductor (MOS). To date, the microscopic mechanism of In diffusion is not yet fully understood. Here, we utilize angle resolved X-ray photo
Open-Shell Phenalenyl in Transition Metal-Free Catalytic C-H Functionalization.
Paira R1, Singh B1, Hota PK1, Ahmed J1, Sau SC1, Johnpeter JP1, Mandal SK1.
The Journal of organic chemistry.J Org Chem.2016 Mar 18;81(6):2432-41. doi: 10.1021/acs.joc.6b00002. Epub 2016 Feb 25.
Open-shell phenalenyl chemistry has widely been explored in the last five decades demonstrating its potential in various applications including molecular switch, spin memory device, molecular battery, cathode material, etc. In this article, we have explored another new direction of open-shell phenal
Shear Strength of Adhesive Lamination Joint of Aluminum and CFRP Sheets Treated by Homogeneous Low Energy Electron Beam Irradiation Prior to Lamination Assembly and Hot-Press
A non-bonding orbital, also known as non-bonding molecular orbital (NBMO), is a molecular orbital whose occupation by electrons neither increases nor decreases the bond order between the involved atoms. Non-bonding orbitals are often ...