摘要
本文运用ａｂｉｎｉｔｉｏ自洽场方法，计算确定Ｃ２８、Ｃ２８Ｃ′４、Ｃ２８Ｈ４和Ｃ２８＠Ｃ等基团的优化分子构型．在此基础上，计算各基团的总能量、能级排列、电子态分布．用结合能分析基团的稳定性，认为Ｃ２８、Ｃ２８Ｃ′４和Ｃ２８Ｈ４是稳定的基团．通过分析成键特征与能隙的关系，发现对基团能隙值影响最大的是处于Ｔｄ群角隅上的碳原子的成键状态．由Ｃ２８基元构成的超金刚石结构将具有宽带半导体性质。
Abstract
By using ab initio self consistent-field (SCF) method, the geometry optimizations of the C 28
, C 28 C′ 4, C 28 H 4 and C 28 @ C fullerenes are performed in T d symmetry, then the total
energy, electronic states and charge distribution are calculated. The stability of clusters is
determined with their binding energy. It is found that the C 28 、C 28 C′ 4 and C 28 H 4
clusters are stable, but C 28 @C is not. The energy gap value is related with the bonding
states of A like carbons located at the corners of T d symmetry. It should be expected that the
hyperdiamond with C 28 base belongs to wide gap semiconductor with gap of about 3eV.
基金
福建省自然科学基金
国家自然科学基金
