摘要
采用密度泛函方法 ,以原子簇Cu14 为模拟表面 ,对CN自由基分子在垂直和平行Cu( 10 0 )表面不同位置的吸附情况进行了研究 ,结果表明 :通过原子C垂直吸附在表面的顶位是其最佳吸附方式 ,吸附后CN键振动频率发生蓝移 ;而其它吸附方式中CN键振动频率均发生红移 .DOS和电荷转移分析指出CN通过C端吸附在表面顶位位置时 ,Cu与CN之间具有较强的σ成键和较弱的π反键特征 .
Using density functional theory (DFT), the adsorption of cyanide (CN) on the different sites of Cu( 100) surface was studied with end-on and side-on geometries. Cu-14 cluster was used to simulate the surface. The present calculations show that it is more favorable than other adsorption sites for the CN to bond to the top site via carbon with the molecular axis perpendicular to the surface. The calculated C-N stretching frequencies are red-shifted, expect CN adsorbed on the top site via carbon. For CN bonded to the surface via the carbon, the results of the density of states (DOS) and the charge analysis show that there are a strong a bonding and a weak pi anti-bonding between Cu and CN molecules.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2004年第13期1185-1190,J001,共7页
Acta Chimica Sinica
基金
国家自然科学基金 (Nos.2 0 2 730 1 3
2 0 30 30 0 2 )
结构化学国家重点实验室基金 (No .0 2 0 0 51 )
福建省重大自然科学基金 (No.2 0 0 2f0 1 0 )
福建省科技三项基金 (No.K0 2 0 1 2 )资助项目
