摘要
本文用ＣＮＤＯ／２方法讨论了经Ｓｂ、Ｐｄ、Ａｇ掺杂杂后的ＳｎＯ２对ＣＯ、Ｈ２、ＣＨ４的可能吸附方式，并讨论了ＳｎＯ２的表面吸附以及掺杂剂对气敏电子输运过程的作用，表明Ｓｂ、Ｐｄ、Ａｇ的作用在于提供或接收载流子，并以５ｓ、５ｐ轨道为主要的输运通道．
Abstract The probable adsorptivc ways of CO, H_2 and CH_4 on SnO_2 doped by Sb, Pd and Ag,respectively, have been calculated and electron transfer has been discussed using CNDO/ 2method. The actions of Sb, Pd and Ag are providing or accepting electrons, their 5s and 5porbitals provide the main path for electron transfer.
基金
国家自然科学基金
