人工晶体学报2012，Vol.41Issue(4)：1037-1042,6.
Ge在Si(100)-2×1表面化学吸附的第一性原理研究
Chemisorption of Ge on Si ( 100 ) -2 × 1 Surfaces: A First-principles Study
摘要
Abstract
An asymmetric-dimer Si(100)-2 x 1 reconstructional surface was made and its structure and characteristics were studied by using the density function theory. Projected Density of States (PDOS) and energies of adsorption systems of a Ge atom on different sites were calculated. It was found that the adsorbed Ge atoms were more favorable on pedestal than on any other sites on Si (100) -2 x 1 surface, in addition,a structure of symmetric-dimer Si(100)-2 x 1 was achieved. Furthermore, a special symmetric-dimer Si structure was got after Ge atom was adsorbed. In this structure, adjacent dimer chains were in parallel with each other and parallel with the surface of Si respectively. Each pair of the Si atoms distributed symmetrically.关键词
化学吸附/表面吸附能/密度泛函理论Key words
chemisorption/ surface adsorption energy/ density functional theory分类
数理科学引用本文复制引用
陆顺其,王茺,靳映霞,卜琼琼,杨宇..Ge在Si(100)-2×1表面化学吸附的第一性原理研究[J].人工晶体学报,2012,41(4):1037-1042,6.基金项目
国家自然科学基金(10964016和10990103) （10964016和10990103）
云南省自然基金重点(2008CC012) （2008CC012）
教育部科学技术研究重点(210207)资助的项目 （210207）
