摘要
运用密度泛函理论的B3LYP方法,在6-31G(d)基组水平上,计算了(SiO_2)_n和(SiO_2)_nO_2H_4(n=3-20)准一维链状纳米线的振动光谱.结果发现,在红外和拉曼光谱中振动频率和强度随着二氧化硅纳米线单元个数的奇偶变化,表现出奇偶振荡现象.团簇两端极性基团取向的影响,使不同振动模式的奇偶振荡强弱有所差异,进一步从极化率说明了羟基对准一维(SiO_2)_n纳米线奇偶性变化所起的作用.
The vibration spectrum of quasi 1D （one dimensional） nanosize lines was calculated using the density function theory （DFT）/B3LYP method at 6-31G（d） level. The results showed that the vibration frequency and intensity of IR and Raman spectra obviously indicated even-odd oscillation with the number of SiO2 units. For different vibration modes, the even-odd oscillation was strong or weak because of the effect of the polar group＇ s orientation relative to silicon-oxygen two-member ring. Moreover, the analyses of the polarization indicated the effect of hydroxyl on even-odd oscillation.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2007年第11期1733-1737,共5页
Acta Physico-Chimica Sinica
基金
磁学与磁性材料教育部重点实验室开放课题(LZ015)资助项目
