标题：STUDY OF ELECTRONIC STRUCTURE AND NEGATIVE ELECTRON AFFINITY OF NANODIAMONDS PASSIVATED BY CHn SPECIES
作者：Zhang, ZK;Dai, Y
作者机构：[Zhang, Z] School of Physics, State Key Laboratory of Crystal Materials Shandong University, Jinan 250100, China;[ Dai, Y] School of Physics, State Ke 更多
通讯作者地址：[Zhang, ZK]Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 250100, Peoples R China.
来源：Journal of theoretical & computational chemistry
关键词：Quantum confinement effects;nanodiamonds;CHn species;negative;electron affinity
摘要：A series of diamond nanoparticles with different surface terminations, (I) CHn (n = 1, 2) and (II) CHn (n = 1-3) species, have been investigated by means of density functional theory (DFT) to probe the effects of the terminated CHn species on the geometric and electronic structures and related properties. Our results show that quantum confinement effects of HOMO-LUMO gap occurs for the series I particles with size up to 1.1 nm, in contrast to the much weaker decay of the gap for larger size. With the existence of additional CH3 species, for size larger than 1 nm, the series II particles have larger gaps than the series I counterparts, which may be even larger than that of bulk diamond. The compositions of HOMO and LUMO are responsible for the different behaviors in the quantum confinement, which agrees with the experimentally observed spectral feature in the X-ray absorption measurement. In addition, our results show that the negative electron affinity is strongly dependent on the C/H ratio for the hydrogenated diamond nanoparticles.