Abstract Nanodiamond has displayed some unique physical and chemical properties compared to bulk diamond, which broadens its applications invarious areas. The here presented investigations have focused on the combined effect of diamond surface planes and termination on surface reactivity. Then especially towards adhered important biomolecules for bone regeneration and vascularization. Moreover, a more detailed picture of nanodiamond quantum confinements is still missing from a theoretical point of view. An evaluation of realistic models for nano-diamond (ND) particles of various sizes will here be presented. In addition, the adhesions of various biomolecules, both in vacuum and in a liquid environment, as a function of surface plane and termination, will also be presented. It was shown possible to model nanodiamond particles of size larger than 2 nm with (100) and (111) surface planes. For the situation with biomolecule adhesion to the nanodiamond surfaces, there is a large similarity between the results for the diamond (111) and (100)- 2x1surfaces. For both of these surfaces, even though the water solvation will create much stronger biomolecular adhesion energies, there is a resemblance in order of adhesion energy for the various systems (i.e., solvated vs. non-solvated).

中文翻译：

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表面终止对用于生物应用的纳米级金刚石颗粒表面反应性的影响

摘要 纳米金刚石与大块金刚石相比显示出一些独特的物理和化学性质，拓宽了其在各个领域的应用。这里介绍的研究集中在金刚石表面平面和终止对表面反应性的综合影响上。然后特别是粘附重要的生物分子，用于骨再生和血管形成。此外，从理论的角度来看，仍然缺少纳米金刚石量子限制的更详细的图片。此处将介绍对各种尺寸的纳米金刚石 (ND) 颗粒的真实模型的评估。此外，还将介绍各种生物分子在真空和液体环境中的粘附，作为表面平面和终止的函数。已经证明可以用 (100) 和 (111) 表面平面模拟尺寸大于 2 nm 的纳米金刚石颗粒。对于生物分子粘附到纳米金刚石表面的情况，金刚石 (111) 和 (100)- 2x1 表面的结果有很大的相似性。对于这两个表面，尽管水溶剂化会产生更强的生物分子粘附能，但各种系统的粘附能顺序相似（即溶剂化与非溶剂化）。