Bonding and stabilities of small silicon clusters: A theoretical study of Si7–Si10
Bonding and stabilities of small silicon clusters: A theoretical study of Si7–Si10
复制标题
小硅团簇的键合和稳定性：Si7–Si10 的理论研究
DOI：
--
复制
发表时间：
1988
期刊：
影响因子：
--
通讯作者：
C. Rohlfing
中科院分区：
文献类型：
--
作者：
K. Raghavachari;C. Rohlfing
用从头计算方法研究了中等尺寸硅团簇（Sin，n=7-10）的结构和能量。所有几何结构都在Hartree-Fock（HF）理论水平上使用极化6 - 31 G * 基组进行了优化。在HF/6 - 31 G * 理论水平上计算了谐波振动频率。用四阶微扰理论计算了电子关联效应。Si 7的最稳定结构是五角双锥，Si 8-Si 10的最低能量计算结构对应于帽八面体或棱柱几何排列。团簇的几何形状随尺寸的变化进行了讨论。包含四个、六个、七个和十个原子的团簇在理论和实验上都被认为是小硅团簇的“幻数”。讨论了小硅团簇中的杂化和成键。我们的结果被用来解释最近的光电子能谱的负…
Ab initio calculations have been performed to study the structures and energies of intermediate‐sized silicon clusters (Sin, n=7–10). All geometries have been optimized at the Hartree–Fock (HF) level of theory with the polarized 6‐31G* basis set. The harmonic vibrational frequencies have been evaluated at the HF/6‐31G* level of theory. Electron correlation effects have been included by means of fourth order Mo/ller–Plesset perturbation theory. The most stable structure for Si7 is a pentagonal bipyramid and the lowest energy calculated structures for Si8–Si10 correspond to capped octahedral or prismatic geometrical arrangements. The evolution of the cluster geometries with increasing size is discussed. Clusters containing four, six, seven, and ten atoms have been identified as ‘‘magic numbers’’ for small silicon clusters, both theoretically and experimentally. The hybridization and bonding in small silicon clusters is discussed. Our results are used to interpret the recent photoelectron spectra of negative...