Final Report for AOARD Grant “ Graphene and Donor - Acceptor Molecules / Composites for Advanced Electronics Technologies ” PI and Co - PI information

We have carried out a large number of studies using AOARD grant. We have acknowledged AOARD on all these publications related to the project, which is listed below. Here, we give abstract of all the works carried out under this grant. We have used first-principles density functional theory (DFT) calculations for a systematic study on the structural stability, electronic, magnetic and transport properties of zigzag BNC nanoribbons (ZBNCNRs) consisting of boron–nitrogen (B–N) separated polyacene chains across the ribbon width. Studies have also been done to note the changes in structures and electronic properties of two-dimensional single-layer graphene in the presence of non-covalent interactions induced by carbon and boron fullerenes (C60, C70, C80 and B80) and spin-polarized first-principles calculations performed on zigzag boron−nitride nanoribbons (z-BNNRs) with lines of alternating fused pentagon and heptagon rings (pentagon−heptagon line defect) at a single edge as well as at both edges [Ref 1, 2 5]. Studies have been done focusing on hydrogenation mechanism of CO2 on Ni(110) surface catalyst using DFT study [Ref: 3]. DFT calculations have also been carried out to shed light on the electronic structure, optical properties and hydrogen adsorption capability of neutral MB9 (where M = Li3, Na3, K3, Al, Ga, In, Rh and Co) clusters [Ref: 4]. In another work we have investigated the energetics, electronic structure, optical properties, and charge transfer characteristics of coronene and its imide-functionalized derivatives using quantum chemical calculations [Ref: 6]. Atomistic molecular dynamics (MD) have been done to investigate the structure and energetics of single-stranded(ss)DNA assisted solubilisation of single-layer graphene in aqueous medium at room temperature, using ssA12, ssG12, ssC12 and ssT12 [Ref: 7] as well as to understand the binding mechanism of various chiral single-walled carbon nanotubes (SWCNTs) and single-stranded DNA (ssDNA) of four different nucleobase sequences (i.e., ssdA14, ssdT14, ssdG14, and ssdC14, where, A, T, G, and C are adenine, thymine, guanine, and cytosine, respectively) in aqueous media at room temperature (300 K) and atmospheric pressure (1 atm) [Ref: 8]. Also using DFT calculations work have been carried out to understand the structural, electronic, optical and energetics of duplex DNA containing metal-mediated base pairs [Ref: 9]. In the transport property front, we have dealt with structural distortion of Fe(benzene)2 Report Documentation Page Form Approved OMB No. 0704-0188 Public reporting burden for the collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing the collection of information. Send comments regarding this burden estimate or any other aspect of this collection of information, including suggestions for reducing this burden, to Washington Headquarters Services, Directorate for Information Operations and Reports, 1215 Jefferson Davis Highway, Suite 1204, Arlington VA 22202-4302. Respondents should be aware that notwithstanding any other provision of law, no person shall be subject to a penalty for failing to comply with a collection of information if it does not display a currently valid OMB control number.