Surface & Interface Modeling
for Emerging Nanomaterials and Devices


Physics and Chemistry at Surfaces & Interfaces


1. Dynamics of surface adsorbates 
In collaboration with experimental groups, we have been working on surface reaction dynamics of molecules on semiconductor and metal surfaces. Two levels of theory were employed to investigate this issue. Density functional theory (DFT) calculation, together with the nudged elastic band (NEB) method, is of high efficiency to explore groundstate reaction pathways and their reaction barriers. We also developed an method that combins an ionic-state method (W. Ji et al., PRL 97, 246101 (2006)) with molecular dynamics to simulate electron induced reactions.


People: WANG, Chenguang; ZHOU, Linwei

Collaborators: Prof. John. C. Polanyi (Univ. of Toronto);  Prof. WU, Kai (Peking Univ.)

Key Publications:  ACS NANO 2014, doi: 10.1021/nn503721hJ. Am. Chem. Soc. 133, 11534-11539 (2011);  Nature Chemistry 3, 85-89 (2011);  ACS Nano 2 (4), 699–706 (2008)




2. Theory for submolecular resolution imaging 
State-of-the-arts scanning probe microscopy offers a unique capability for imaging molecules and atoms in real space at submolecular scale. There are various complicated physical and chemical processes happened during imaging, which call for significant theoretical efforts to reveal. We thus provide, working closely with our experimental collaborators, theoretical insights and interpretations to experimental results observed by scanning tunneling microscopy and non-contact atomic force microscopy.


People: HU, Zhixin (AFM, STM, TEM); KONG, Xianghua (AFM); PAN, Yuhao (TEM)

Collaborators: Profs. QIU, Xiaohui & CHENG, Zhihai (nc-AFM, Nat. Ctr. NanoSci. Tech.);  Prof. JIANG, Ying (STM, Peking Univ.);  Prof. JIN, Chuanhong (AC-HRTEM, Zhejiang Univ.)

Key Publications: Phys. Rev. Lett. 96, 156102 (2006), SCIENCE, DOI:10.1126/science.1242603

Further Reading:

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