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제124회 대한화학회 학술발표회, 총회 및 기기전시회 안내 The effect of silicon quantum dot on density of states of conjugated capping groups

2019년 8월 21일 13시 09분 11초
PHYS.P-156 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
10월 17일 (목요일) 11:00~12:30
Physical Chemistry
저자 및
Ji Young Bang, Young-Hwa Choi1, Hyun-Dam Jeong1,*
Department of chemistry, Chonnam National University, Korea
1Department of Chemistry, Chonnam National University, Korea
As for electrons in molecule or quantum dot with silicon-carbon interface, we can adopt the viewpoint of two sets of eigenvectors, instead of treating delocalized states over entire molecule or quantum dot, where density of states (DOS) of one part is affected by that of the other part. We first divided entire molecule into ‘stimulator’ which is influencing and ‘responsor’ which is affected. Then we imposed Gaussian functions with a natural broadening on eigenstates of the stimulator to make its Green’s function. We combined it with coupling matrix to provide self energy matrix (molecular stimulation function), which was used to obtain Green’s function of the responsor (molecular responsor function) generating its DOS. Ambiguity of initial guess at standard deviation value of the Gaussian function was overcome by adjusting electron number of the responser to one obtained from its density matrix. Optimized geometries of molecules or silicon quantum dots and their overlap, Fock and density matrices were calculated with Gaussian 16 package, where DFTB3LYP method and 6-31G(d,p) basis were used. We have developed a Matlab code to calculate the Green’s functions, self energy matrices, and DOS, whose applicability were first confirmed on the investigation of the effect of silicon quantum dot on DOS of conjugated capping groups.