Assessing the Potentials of the Adaptive Natural Density Partitioning Methods for Rationalizing Chemical Bonding in Novel Clusters, Solids, Interfaces, and Clusters on Surfaces

犹他州立大学的Alexander Boldyrev教授由化学结构、动力学和机制A （CSDM-A）项目资助，研究开发新的理论工具，以使新的和不寻常的化学物种的键合、结构、稳定性和反应性变得合理。新开发的固体、生物分子和反应中间体的自适应自然密度分配（AdNDP）和固态自适应自然密度分配（SSAdNDP）方法将提高解读团簇、纳米颗粒、固体、生物分子、催化剂中的化学键的能力，以及研究化学反应的机制。这些研究结果对纳米技术、催化、材料科学和生物技术的未来发展具有重要的潜力。该项目正在评估AdNDP和SSAdNDP方法在解释分子、团簇、凝聚相材料及其表面、固体表面上的团簇、表面上的团簇上吸附的分子和两个固体界面的一般电子波函数方面的潜力。首先，正在开发一种能够在固体表面找到主基团和过渡金属团簇的全局最小和其他低洼异构体的软件程序。气相团簇在与表面结合时改变的方式也正在讨论中。其次，这些方法被应用于研究带负电荷的纯硼团簇和掺杂硼团簇的2D-3D跃迁和硼团簇的电子谱。第三，SSAdNDP软件被用于阐明固态磷化化合物中的化学键。更广泛的影响包括将这些方法纳入到本科生和研究生的计算和量子化学教学中，以及犹他州立大学高中年度暑期实习期间的高中生。教授这些方法对学生是有益的，因为它是唯一能够呈现具有局域和非局域键的分子的完整化学键图的工具。

Professor Alexander Boldyrev of Utah State University is funded by the Chemical Structure, Dynamics and Mechanisms A (CSDM-A) Program for research to develop new theoretical tools to rationalize bonding, structure, stability, and reactivity of novel and unusual chemical species. The newly developed Adaptive Natural Density Partitioning (AdNDP) and Solid State Adaptive Natural Density Partitioning (SSAdNDP) methods for solids, biomolecules and reaction intermediates will advance the ability to decipher chemical bonding in clusters, nanoparticles, solids, biomolecules, catalysts, as well as to study mechanisms of chemical reactions. The results obtained in these studies can have significant potential for future advancement of nanotechnology, catalysis, material science and biotechnology.This project is assessing the potential of the AdNDP and SSAdNDP methods for interpreting a general electronic wavefunction of molecules, clusters, condensed phase materials and their surfaces, clusters on the surfaces of solids, molecules adsorbed on clusters on the surfaces, and interfaces of two solids. First, a software program capable of finding global minimum and other low-lying isomers of main group and transition metal clusters on the surface of solids is being developed. The way gas phase clusters are altered upon binding to surfaces also is being addressed. Second, these methods are being applied to investigate the 2D-3D transition in negatively charged pure and doped boron clusters and the electronic spectra of boron clusters. Third, the SSAdNDP software is being used to elucidate the chemical bonding in solid-state phosphide compounds. The broader impacts involve the incorporation of these methods into teaching computational and quantum chemistry to undergraduate and graduate students, as well as to high school students during the annual Utah State University High School Summer Internship. Teaching the methods is beneficial to students as it is the only tool capable of rendering a complete chemical bonding picture for molecules featuring both localized and delocalized bonding.