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教授是由化学结构、动力学和机理A(CSDM-A)计划资助的研究，旨在开发新的理论工具来合理化新的和不寻常的化学物种的成键、结构、稳定性和反应性。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)方法将提高破译团簇、纳米颗粒、固体、生物分子和催化剂中的化学键以及研究化学反应机理的能力。这些研究的结果对纳米技术、催化、材料科学和生物技术的未来发展具有重要的潜力。本项目正在评估AdNDP和SSAdNDP方法在解释分子、团簇、凝聚相材料及其表面、固体表面的团簇、吸附在团簇表面的分子以及两个固体的界面的一般电子波函数方面的潜力。首先，正在开发一种软件程序，能够在固体表面找到主族和过渡金属团簇的全局最小异构体和其他低位异构体。气相团簇在结合到表面时发生变化的方式也在讨论中。其次，用这些方法研究了带负电的纯B团簇和掺杂B团簇的2D-3D跃迁以及B团簇的电子光谱。第三，SSAdNDP软件被用来阐明固态磷化物化合物中的化学键。更广泛的影响包括将这些方法纳入本科生和研究生以及一年一度的犹他州州立大学高中暑期实习期间的计算和量子化学教学。教授这些方法对学生是有益的，因为它是唯一能够为同时具有定域和离域成键的分子呈现完整的化学键图像的工具。

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.