有机纳米晶体晶格和表面振动的光谱计算
Calculation of Spectra of the Lattice and Surface Vibrations of Organic Nano-Crystals
摘要：
计算了有机纳米晶体的晶格和表面振动频率。选择对二氯苯作为样品。发现振荡谱随纳米颗粒尺寸的变化而变化，表明随着纳米颗粒尺寸的减小，表面振荡谱占主导地位。计算表明，为了正确解释观测光谱，有必要考虑表面分子的取向无序和纳米颗粒体积中存在的空位。
英文摘要：
Calculations of frequencies of the lattice and surface oscillations of organic nano-crystals are carried out. As the sample the para-dichlorobenzol has been chosen. Change of spectra of oscillations from the sizes of nano-particles is found. It is shown that with the reduction of the sizes of nano-particles a spectrum of the surface oscillations prevailing. Calculations have shown that for the correct interpretation of the observational spectra it is necessary to consider orientation disorder of the surface molecules and presence of vacancies in nano-particle volume.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
