20200318-L心-C吸附模型邹剑p. 185432K O士传 传发奇看目 320/202011:5B29A 国了一条清地 Option 1:graphene single atom/molecule So far i only have response from the Group 1 and 4.And I just gave some commonts to the model of Group 4 that is relatively complete and beautiful.Hope that you could get 。 Option 2:experimental observations>physical/chemical some hints from my modification/questions. 3/20202012:32:57 questions>theory model>simulation procedure(step 1: 5 谢谢老师，我们后边再调整下白 structural optimization;step 2:xx properties;step 3:......) 2:50:31M P Group 2.pptx 727题 ⊙士传成助 转发在着三
Option 1: graphene + single atom/molecule Option 2: experimental observations → physical/chemical questions → theory model → simulation procedure (step 1: structural optimization; step 2: xx properties; step 3:……)
2D-thin films,surfaces... non-periodic in one direction Surface structures Surface energy Small molecules on surfaces Monolayer and other 2D structures ·Electronic features
Surface structures Surface energy Small molecules on surfaces Monolayer and other 2D structures Electronic features 2D – thin films, surfaces... non-periodic in one direction
Surface structures ·Slab model;: Repetition of slab in z direction The interaction between non-periodic images must be separated by a sufficiently large Vacuum vacuum region; The thickness of the slab must be large enough. 7 Five-layer slab f.x oY今o blk-1
Slab model; The interaction between non-periodic images must be separated by a sufficiently large vacuum region; The thickness of the slab must be large enough. Surface structures
Surface structures (001)Miller plane (111)Miller plane (110)Miller plane ● 的● ●a2 89● ● ● ● ● a ● a a fcc Conventional cell 久hc O0000 ①9④OOOO O00000O 0000000 (100) (111) (110)
Surface structures
Surface structures An asymmetric slab A symmetric slab-to to create size- cancel the artificial Repetition of sl dependent dipole electrostatic field to relax the top three Vacuum layers and keep the bottom two layers Vacuum d12 fixed at bulk positions. Relaxed layers d23 Fixed layers d2 brlk-lika Five-layer slab d23 d23 Relaxed layers Top 3 layers relaxed Vacuum
Surface structures to relax the top three layers and keep the bottom two layers fixed at bulk positions. An asymmetric slab – to create sizedependent dipole A symmetric slab – to cancel the artificial electrostatic field