期刊
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
卷 255, 期 3, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.201700185
关键词
bioactivity; density functional theory; density of states; dental implant; surface modification; TiO; work function
资金
- National Natural Science Foundation of China [51671029]
- National Key Research and Development Program of China [2017YFB0702300]
In this paper, first principles calculations based on density functional theory were used to study the electronic properties and adsorption behavior of modified rutile surfaces with neutral element dopants (Si, Ge, Sn). The results showed that Sn doped surface has the smallest work function (7.07eV) and Ge doped surface has the lowest conduction band edge (1.28eV). Furthermore, the adsorption behavior of H2O and Arg-Gly-Asp (RGD) molecules on modified rutile surfaces was calculated to estimate the biocompatibility of modified dental implant surfaces. For the purpose of simulating the real solution environment, the free energy of solvation for adsorbates, calculated by Gaussian 09 program code, was taken into account. The results of the adsorption calculations of H2O indicate that Sn doped surface has a more negative adsorption energy (-3.15eV) and a higher charge transfer (-0.1) than any other modified surface, which is consistent with its low work function. The results of the adsorption calculations of Arg-Gly-Asp demonstrate that Ge doped surface also has a shorter distance (1.95 angstrom) between Ti atom and O atom in RGD, which is similar with the partial density of states results. All of the results show that the electronic structure of an implant surface has a significant influence on its bioactivity and is also useful for the design of modification methods on dental implant surfaces.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据