题目：

B₄₀ Fullerene as a Highly Sensitive Molecular Device for NH₃ Detection at Low Bias: a First Principles Study

作者：

Bin Lin, Huilong Dong, Chunmiao Du, Tingjun Hou, Haiping Lin and Youyong Li

单位：

Institute of Functional Nano & Soft Materials(FUNSOM), Soochow University, Suzhou, Jiangsu 215123, China

摘要：

The adsorption of small molecules (NH₃, N₂, H₂ and CH₄) on all-boron fullerene B₄₀ is investigated by density functional theory (DFT) and the non-equilibrium Green’s function (NEGF) for its potential application in the field of single-molecular gas sensors. The high adsorption energies (−1.09 to −0.75 eV) of NH₃ on different adsorption sites of the B₄₀ surface indicate that NH₃ strongly chemisorbs to B₄₀. The charge transfer induced by the NH₃ adsorption results in a modification of the density of states (DOS) of B₄₀ near the Fermi level, and therefore changes its electronic transport properties. For all possible adsorption sites, the adsorption of NH₃ exclusively leads to a decrease of the conductance of B₄₀. Taking into consideration that the non-polar gas molecules (e.g. N₂, H₂ and CH₄) are only physisorbed and show negligible effect on the conductance properties of B₄₀, we would expect that B₄₀ can be used as a single-molecular gas sensor to distinguish NH₃ from non-polar gas molecules at low bias.

影响因子：

3.821

分区情况：

2区

链接：

http://iopscience.iop.org/article/10.1088/0957-4484/27/7/075501/pdf