Department of Electrical and Computer Engineering, The University of British Columbia, Vancouver, BC, V6T1Z4, Canada.
Nanotechnology. 2010 Jan 8;21(1):015202. doi: 10.1088/0957-4484/21/1/015202. Epub 2009 Nov 30.
We study the interaction between short semi-metallic carbon nanotubes and different amino acids using molecular dynamics and ab initio (density functional theory/non-equilibrium Green's function) simulations. We identify two different mechanisms of nanotube conductance change upon adsorption of amino acids: one due to the change of the coordinates of the nanotube arising from van der Waals forces of interaction with the adsorbed amino acid; and one due to electrostatic interactions, which appear only in the case of charged amino acids. We also find that the transport mechanism and the changes in the conductance of the tube upon amino acid adsorption are bias dependent.
我们使用分子动力学和从头算（密度泛函理论/非平衡格林函数）模拟研究了短半金属碳纳米管与不同氨基酸之间的相互作用。我们确定了氨基酸吸附导致纳米管电导变化的两种不同机制：一种是由于与吸附氨基酸的范德华力相互作用导致纳米管坐标的变化；另一种是由于静电相互作用，这种相互作用仅出现在带电荷的氨基酸的情况下。我们还发现，在氨基酸吸附时，传输机制和管的电导变化与偏压有关。
