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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Biomaterial-Biomolecule Interaction: DFT-D Study of Glycine Adsorption on Cr2O3
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Biomaterial-Biomolecule Interaction: DFT-D Study of Glycine Adsorption on Cr2O3

机译：生物材料-生物分子相互作用：甘氨酸对Cr2O3吸附的DFT-D研究

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摘要

The adsorption of glycine, the smallest amino acid and building block of proteins, on a Cr2O3 surface, taken as a model of stainless steel surfaces, was studied by means of GGA + U (on site Coulomb repulsion). The role of coverage on the adsorption mode and the self-assembly properties were explored. The dispersion contribution to the adsorption energies was also calculated. Glycine adsorbs at low and high coverage in the anionic form. The adsorption is driven by the formation of iono-covalent bonds with the Cr surface atoms. The most stable configurations correspond to maximization of the bonds (Cr—O and Cr—N), where the O or N atoms replace O atoms from the missing anionic plane above the terminal Cr plane. To maximize the bonds formation and minimize lateral repulsion, glycine lies parallel to the surface at low coverage and has a bent orientation at high coverage. The inclusion of dispersion forces strengthens this trend. At mean coverage under the ML, clusterization of high density domains may coexist with domains of lower coverage at the surface. At saturation, a glycinate monolayer with a 1:1 Gly:Cr ratio is formed.
机译：通过GGA + U（库仑斥力）研究了Cr2O3表面上甘氨酸（最小的氨基酸和蛋白质的结构单元）的吸附情况。探讨了覆盖率对吸附模式和自组装性能的影响。还计算了分散体对吸附能的贡献。甘氨酸以阴离子形式以低和高覆盖率吸附。吸附是通过与Cr表面原子形成离子共价键来驱动的。最稳定的构型对应于键（Cr-O和Cr-N）的最大化，其中O或N原子取代了末端Cr平面上方缺失的阴离子平面中的O原子。为了使键的形成最大化并使横向排斥最小化，甘氨酸在低覆盖率下平行于表面，在高覆盖率下具有弯曲的方向。分散力的加入加强了这一趋势。在ML下的平均覆盖范围内，高密度域的群集可能与表面覆盖率较低的域共存。在饱和时，形成具有1：1 Gly：Cr比的甘氨酸盐单层。

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