Institute of High Performance Computing


People: Vibrant & Dynamic Culture



Material Science & Engineering (MSE)

Dr. YANG Shuo Wang

Dr. YANG Shuo Wang

Research Interests:

  • First principle calculations on nanostructures such as nanowires, nanotubes, nanoclusters and graphene.
  • Energy related systems such as gas storage in Metal-Organic-Framework (MOF), electrodes modification.
  • Molecular electronics and spintronics (especially for sandwich molecules or wires) and their applications.
  • Surface Science


  • Ph. D. and M. Sc. (National University of Singapore)
  • M. Sc. (1985) ; B. Sc. (1988) Zhejiang University (China)

Published Journals/ Articles:

Selected Publications


    • Yunhao Lu†, Hongmei Jin, Hongjun Zhu, Shuo-Wang Yang*, Chun Zhang, Jianzhong Jiang and Yuanping Feng; “Two-Step Assembly of Sandwich Molecular Wires on Silicon Surface” Adv. Funct. Mater.,;23 (2013) 2233
    • Lei Shen, Shuo-Wang Yang,* Shengchang Xiang, Tao Liu, Bangchuan Zhao, Man-Fai Ng, Jörg Göettlicher, Jiabao Yi†, Sean Li, Lan Wang, Jun Ding, Banglin Chen, Su-Huai Wei, and Yuan Ping Fengǂ, “Origin of Long-Range Ferromagnetic Ordering Among Metal-Organic Frameworks with Antiferromagnetic Dimeric-Cu(II) Building Units”; J. Am. Chem. Soc. 134 (2012) 17286
    • Lei Shen, M. G. Zeng, Shuo-Wang Yang,* C. Zhang, Xuefeng Wang, and Yuanping. Feng†; “Electron Transport Properties of Atomic Carbon Nanowires between Graphene Electrodes”: J. Am. Chem. Soc.132 (33), (2010) 11481
    • Lei Shen, Hongmei Jin, Shuo-Wang Yang,* Valeri Ligatchev, Michael B. Sullivan, and Yuanping Feng†; “Oxidization States of Metal Atoms in Linear Bimetallic Multi-Sandwich Molecules Vn(FeCp2)(n+1) and Magnetic Moment Enhancement Mechanism of Its 1D Wire”; Phys. Chem. Chem. Phys. (Communication) 12 (2010) 4555
    • Qiang Wang, Man-Fai Ng, Shuo-Wang Yang*, Yanhui Yang, Yuan Chen†; “The Mechanism of Single-Walled Carbon Nanotube Growth and Chirality Selection under Metal-Catalyst-Free Conditions”; ACS Nano 4 (2010) 939
    • Xiuyun Zhang, Man-Fai Ng, Yanbiao Wang, Jinlan Wang†and Shuo-Wang Yang*; "Theoretical Studies on Structural, Magnetic and Spintronic Characteristics of Sandwiched EunCOTn+1 (n=1–4) Clusters"; ACS Nano 3 (2009) 2515
    • Man-Fai Ng†, Lei Shen, Liping Zhou, Shuo-Wang Yang* and V.B.C. Tan; “Geometry Dependent I-V Characteristics of Silicon Nanowires”, Nano Lett. 8 (2008) 3662
    • Lei Shen, Shuo-Wang Yang*, Man-Fai Ng, Valeri Ligatchev, Liping Zhou, Feng, Yuan Ping; "Mechanism of Half-metallicity and Ferromagnetism for One-Dimensional Organometallic Sandwich Molecular Wires", J. Am. Chem. Soc. 130 (2008) 13956
    • Liping Zhou, Shuo-Wang Yang*, Man-Fai Ng, Michael Sullivan, Vincent Tan, Lei Shen; “One-dimensional Iron-Cyclopentadienyl Sandwich Molecular Wire with Half Metallic, Negative Differential Resistance and High Spin Filter Efficiency Properties", J. Am. Chem. Soc. 130 (2008) 4023
    • Man-Fai Ng and Shuo-Wang Yang*, "Revealing the way of self-complementary dimerization for a shape-persistent macrocycle using DFT calculations", J. Phys. Chem. B, 111 (2007) 13886
    • Man-fai Ng Liping Zhou,and Shuo-Wang Yang*, Li Yun Sim, Vincent B. C. Tan and Ping Wu; “Theoretical investigation of silicon nanowires: Methodology, geometry, surface modification, and electrical conductivity using a multiscale approach”, Phys. Rev. B 76 (2007) 15435

This page is last updated at: 19-JUL-2013