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Full-Text Articles in Physical Chemistry
Two-Dimensional To Three-Dimensional Structural Transition Of Gold Cluster Au 10 During Soft Landing On Tio 2 Surface And Its Effect On Co Oxidation, Hui Li, Yong Pei, Xiao Cheng Zeng
Two-Dimensional To Three-Dimensional Structural Transition Of Gold Cluster Au 10 During Soft Landing On Tio 2 Surface And Its Effect On Co Oxidation, Hui Li, Yong Pei, Xiao Cheng Zeng
Xiao Cheng Zeng Publications
We investigate the possible structural transition of a planar Au10 cluster during its soft landing on a TiO2 (110) surface with or with no oxygen defects. The collision between the gold cluster and the oxide surface is simulated using the Car–Parrinello quantum molecular dynamics method. Both high-speed and low-speed conditions typically implemented in soft-landing experiments are simulated. It is found that under a high-speed condition, the gold cluster Au10 can undergo a sequence of structural transitions after colliding with a defect-free TiO2 (110) surface. When the TiO2 (110) surface possesses oxygen vacancies, however, chemical bonds …
Icosahedral B12-Containing Core–Shell Structures Of B80, Hui Li, Nan Shao, Bo Shang, Lan-Feng Yuan, Jinlong Yang, Xiao Cheng Zeng
Icosahedral B12-Containing Core–Shell Structures Of B80, Hui Li, Nan Shao, Bo Shang, Lan-Feng Yuan, Jinlong Yang, Xiao Cheng Zeng
Xiao Cheng Zeng Publications
Low-lying icosahedral (Ih) B12-containing structures of B80 are explored, and a number of core–shell isomers are found to have lower energy than the previous predicted B80 fullerene. The structural transformation of boron clusters from tubular structure to core–shell structure may occur at a critical size less than B80.
Graphene-Like Bilayer Hexagonal Silicon Polymorph, Jaeil Bai, Hideki Tanaka, Xiao Cheng Zeng
Graphene-Like Bilayer Hexagonal Silicon Polymorph, Jaeil Bai, Hideki Tanaka, Xiao Cheng Zeng
Xiao Cheng Zeng Publications
We present molecular dynamics simulation evidence for a freezing transition from liquid silicon to quasi-twodimensional (quasi-2D) bilayer silicon in a slit nanopore. This new quasi-2D polymorph of silicon exhibits a bilayer hexagonal structure in which the covalent coordination number of every silicon atom is four. Quantum molecular dynamics simulations show that the stand-alone bilayer silicon (without the confinement) is still stable at 400 K. Electronic band-structure calculations suggest that the bilayer hexagonal silicon is a quasi-2D semimetal, similar to a graphene monolayer, but with an indirect zero band gap.