电荷及杂质原子影响硅团簇物性的的分析研究.pdfVIP

电荷及杂质原子影响硅团簇物性的研究 研究结果表明：氮原子一般以替代的方式取代Si 原子，并与周围原子形成三个Si-N 键。N 杂质原子改变了 Si N 团簇间的相对稳定性，其中能隙大的混合团簇的稳定性一般较高。另 n 外，N 杂质原子除了使团簇的局域部分发生畸变外，并没有改变其整体构型。我们的研究还 发现，掺杂团簇的每个原子的平均热容量和偶极矩在原子总数小于 10 时表现出明显的奇特 奇偶性。Mulliken 布居分析表明掺杂后有0.55e 的电量从Si 原子到N 原子的转移上。 关键词：硅团簇，掺杂原子，离子团簇，稳定结构，结合能 2 电荷及杂质原子影响硅团簇物性的研究 Abstract In this paper, we have investigated the evolution of the ground state structures for small Sin (n=4-10) clusters as a function of charging, the effect of aluminum impurity atoms on the geometric structures and stabilities of neutral and ionic Sin (n=2-21) clusters in detail by using Full-Potential Linear-Muffin-Tin-Orbital Molecular-Dynamics (FP-LMTO MD) method. We also studied the effect of nitrogen heteroatom on the geometric structures and stabilities of Sin (n=2-19) clusters systematically by using the FP-LMTO MD method and the Amsterdam Density Functional (ADF) program. Both of two methods are based on first principle. The first method is one of the best methods for calculating the geometrical and electronic structures of crystals (including crystal surfaces and clusters) in the world early. And the latter one is popular in the research areas of material science. Including general exchange-correlation functional, it provides many advanced XC-energy functional and potential, such as meta-GGA, hybrid exchange-correlation functional, SAOP and GRAC gradient XC-potential. Due to linear scaling and parallel implementations, it could calculate the systems with hundreds of thousands of atoms (such as organic compounds with light elements) fast and efficiently. Firstly，we have investigatd the ground state structures for