
Effect of Elasticity of the MoS2 Surface on Li Atom Bouncing and Migration: Mechanism from Ab Initio Molecular Dynamic Investigations \| Khoa học \- Công nghệ
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3. Effect of Elasticity of the MoS2 Surface on Li Atom Bouncing and Migration: Mechanism from Ab Initio Molecular Dynamic Investigations
# Effect of Elasticity of the MoS2 Surface on Li Atom Bouncing and Migration: Mechanism from Ab Initio Molecular Dynamic Investigations
Authors: Thi H. Ho, Hieu C. Dong, Yoshiyuki Kawazoe, Hung M. Le
Source title: , 2016 () 
Academic year of acceptance: Abstract: Born–Oppenheimer molecular dynamics (BOMD) has been carried out to investigate
the evolution of Li atom trapping on the MoS2 surface. A single Li atom is fired
with an initial kinetic energy level (0\.2 or 2\.0 eV) and various targeting
factors x, which determines the collision angle. After getting trapped, Li is
observed to bounce elastically and glide on the MoS2 surface thanks to the
“breathing” vibration of MoS2\. Both firing energy and targeting factor x are
shown to have a significant effect on the trapping and gliding processes. It is
found that a higher value of targeting factor x (≥0\.6\) and initial firing
energy (2\.0 eV) enhances Li migration on the MoS2 surface. Also, analysis from
electronic structure calculations of six representative Li–MoS2 interacting
configurations suggests that there is ionic interaction and partial charge
transfer between the absorbed Li atom and MoS2 monolayer during the bouncing and
migration process. The HSE calculations for those structures unveils the
metallization of MoS2 due to Li attachment.
Link: [https://pubs.acs.org/doi/abs/10\.1021/acs.jpcc.6b09954](https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b09954)
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Effect of Elasticity of the MoS2 Surface on Li Atom Bouncing and Migration: Mechanism from Ab Initio Molecular Dynamic Investigations | Khoa học - Công nghệ Nhảy đến nội dung x Đại học Tôn Đức Thắng  English Khoa học - Công nghệ Main navigation Giới thiệu Nghiên cứu Sản phẩm Nguồn lực Giảng viên/Viên chức  Sinh viên  Cựu sinh viên Search Publications Breadcrumb Trang chủ  - Effect of Elasticity of the MoS2 Surface on Li Atom Bouncing and Migration: Mechanism from Ab Initio Molecular Dynamic Investigations Effect of Elasticity of the MoS2 Surface on Li Atom Bouncing and Migration: Mechanism from Ab Initio Molecular Dynamic Investigations Authors: Thi H. Ho, Hieu C. Dong, Yoshiyuki Kawazoe, Hung M. Le Source title: ,  2016  () Academic year of acceptance: Abstract: Born–Oppenheimer molecular dynamics (BOMD) has been carried out to investigate the evolution of Li atom trapping on the MoS2 surface. A single Li atom is fired with an initial kinetic energy level (0.2 or 2.0 eV) and various targeting factors x, which determines the collision angle. After getting trapped, Li is observed to bounce elastically and glide on the MoS2 surface thanks to the “breathing” vibration of MoS2. Both firing energy and targeting factor x are shown to have a significant effect on the trapping and gliding processes. It is found that a higher value of targeting factor x (≥0.6) and initial firing energy (2.0 eV) enhances Li migration on the MoS2 surface. Also, analysis from electronic structure calculations of six representative Li–MoS2 interacting configurations suggests that there is ionic interaction and partial charge transfer between the absorbed Li atom and MoS2 monolayer during the bouncing and migration process. The HSE calculations for those structures unveils the metallization of MoS2 due to Li attachment. Link: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b09954 Công bố mới  Bằng sáng chế  Tạp chí khoa học  Hội nghị-Hội thảo Viện nghiên cứu  Nhóm nghiên cứu  NCKH Sinh viên  NCKH Giảng viên Quỹ phát triển NCKH  Dịch vụ KHCN  Hợp tác quốc tế  Tài trợ nghiên cứu Giới thiệu  Liên hệ Đại học Tôn Đức Thắng Số 19 Nguyễn Hữu Thọ, Phường Tân Phong, Quận 7, TP. Hồ Chí Minh, Việt Nam.  Kết nối với TDTU Copyright ©  Ton Duc Thang University