@article{odbadrakh_luo_lee_sagui_roland_2007, title={Theoretical investigation of the interaction of glycine with diamond C(100) and C(111) (2x1) surfaces}, volume={111}, ISSN={["1932-7455"]}, DOI={10.1021/jp073042j}, abstractNote={With density functional theory-based simulations, we have investigated the binding of the amino acid glycine on two of the most prominent diamond surfaces, that is, C(100) and C(111) (2 × 1), with a focus on the associated energetics, charge transfer, electronic, and structural characteristics. With regards to the dimerized C(100) surface, interaction is mostly via the amino group of the glycine molecule (both with and without H-atom abstraction) or the hydroxyl group with the loss of an associated H-atom. Barriers for these and other reactions were estimated with quantum chemistry methods. In contrast, the C(111) (2 × 1) surface was found to be mostly inert with respect to interactions with the glycine molecule.}, number={34}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Odbadrakh, Khorgolkhuu and Luo, Xuan and Lee, Jung-Goo and Sagui, Celeste and Roland, Christopher}, year={2007}, month={Aug}, pages={12760–12767} }
 @article{odbadrakh_pomorski_roland_2006, title={Ab initio band bending, metal-induced gap states, and Schottky barriers of a carbon and a boron nitride nanotube device}, volume={73}, ISSN={["2469-9969"]}, DOI={10.1103/physrevb.73.233402}, abstractNote={We have characterized the fully self-consistent electronic properties of a prototypical metal/nanotube interface using a combined nonequilibrium Green's function and density-functional-theory-based formalism, under different conditions of gate and bias voltages. Both carbon and boron nitride nanotubes between Al electrodes were considered. The electronic properties of the interface are dominated both by a dipole and by metal-induced gap states formed through the transfer of charge between the metal and the nanotube. In addition, first-principles estimates\char22{}within the local density approximation\char22{}of the Schottky barrier heights are given.}, number={23}, journal={PHYSICAL REVIEW B}, author={Odbadrakh, Khorgolkhuu and Pomorski, Pawel and Roland, Christopher}, year={2006}, month={Jun} }