Currently, I am a post-doctoral research associate with Prof. Jerzy Leszczynski at Jackson State  University. I have four years of teaching experience, over 40 peer-reviewed publications, and 6 book chapters. I have more than 50 presentations in the form of posters, and oral (few invited talks). I have an h-index of 14.The formation energy of single Stone-Wales (SW) defect with possible two different orientations in (5,5) single-walled carbon nanotubes (SWCNTs) has been investigated using ab initio and DFT methods. Our study reveals that a 90 degree rotation of an axial C-C bond is slightly more preferred than the circumferential C-C bond in forming the Stone-Wales defect. The reactivities of various carbon sites on (5,5) SWCNT of C70H20 with and without the Stone-Wales defect have been predicted. Our study indicates that chemisorptions of one and two hydrogen atoms on the external surface of (3,3), (4,4), (5,5) and (6,6) armchair SWCNTs are exothermic processes. We found that two hydrogen atoms favor to bind at adjacent positions and the exothermicity of hydrogen chemisorptions decreases while the diameter of armchair nanotubes increases.

High performance computational investigations of Stone-Wales defects and reactivity in single-walled carbon nanotubes: Applications toward hydrogen storage and sensors

244th National Meeting (2012)

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