GaoQing Lu

C-BN single-walled nanotubes from hybrid connection of BN/C nanoribbons: Prediction by ab initio density functional calculations (2009)

Du, Aijun, Chen, Ying, Zhu, Zhonghua, Lu, Gaoqing, Smith, Sean C.

Fluorination-induced magnetism in boron nitride nanotubes from ab initio calculations (2008)

Li, Feng, Zhu, Zhonghua, Yao, Xiangdong, Lu, Gaoqing, Zhao, Mingwen, Xia, Yueyuan, ...

Ab initio calculations were conducted to investigate the electronic structures and magnetic properties of fluorinated boron nitride nanotube (F-BNNT). It was found that the chemisorption of F atoms...

Ab initio studies of hydrogen desorption from low index magnesium hydride surface (2006)

Du, Aijun, Smith, Sean, Yao, Xiangdong, Lu, Gaoqing

The low index Magnesium hydride surfaces, MgH2(0 0 1) and MgH2(1 1 0), have been studied by ab intio Density Functional Theory (DFT) calculations. It was found that the MgH2(1 1 0) surface is more...