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lywsault新虫 (初入文坛)
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[求助]
求助大神，这篇文章的模型怎么建立啊啊啊 急急急
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First-Principles Study on Rutile TiO2 Quantum Dots这篇文献中提到TiO2量子点模型的建立，具体步骤是“The modeling of the QDs is quite direct. First, we build the bare (unpassivated) QDs. Fixing a Ti atom at the center, we remove all the atoms outside of the sphere with a radius r. Then the surface Ti atoms with more than two dangling bonds and the surface O atoms with more than one dangling bonds are also removed, according to a previous molecular dynamics simulations.4 In this study, we calculate three TiO2 QDs which contain 79, 245, and 587 atoms, respectively (not including the passivating atoms). All the QDs are surrounded by the (001), (110), and (111) faces of the rutile structure. Then we use the pseudohydrogen atoms to passivate the surface. The nuclear charge Z of the pseudohydrogen atoms are determined by a simple chemical consideration of the covalent bond, similar as the case of 4-fold coordinated systems. However, we need to remember that the Ti-O bond itself has a characteristic of strong ionic bonding.16 In the rutile structure, Ti atom is coordinated by six O atoms which form a slightly distorted octahedron, and the O atom is coordinated by three titanium atoms in a plane. In this ionic system, each Ti contributes two thirds electrons toeach O atom, so that the O has the stable eight-electron closedshell electron configuration.” 有没有大佬帮忙怎么早ms中按照文章中步骤建立模型啊 |
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