自然地,electron-hole pair binding energy的存在会让optical gap比HOMO-LUMO gap或者fundamental gap要小。 3 光这样批判一番好像有虚空打靶之嫌,但CV测HOMO和LUMO的文献确实不计其数。 如下图(具体哪篇文献就不放了),作者利用CV测了HOMO-LUMO gap和optical gap,结果是optical gap会等于或小于HOMO-LUMO gap。...
3. HOMO–LUMO Energy Gaps in H2 and C2H2 If H2 is exposed to light of a wavelength with energy equal to ∆E, or the HOMO-LUMO energy gap, this wavelength will be absorbed and the energy will be used to bump one of the electrons from the HOMO to the LUMO, as shown in Figure 2...
Many physico-chemical parameters of molecules are determined by or are dependent upon their HOMO–LUMO gaps, as has become of special interest for conjugated-carbon nano-structures obtained from graphene and its congeners. Here, we deduce an elegant yet simple upper-bound estimate to the HOMO–LUM...
Kyoung Hoon Kim,Young-Kyu Han,Jaehoon Jung. Basis set effects on relative energies and HOMO–LUMO energy gaps of fullerene C36[J]. Theoretical Chemistry Accounts . 2005 (4)Kim KH, Han YK, Jung J. Basis set effects on relative energies and HOMO-LUMO energy gaps of fullerene C36. ...
First-principles density functional theory calculations predict a strong hybridization between adjacent ZMs that gives rise to an exceptionally small HOMO-LUMO gap. Scanning tunneling microscopy and spectroscopy corroborate the molecular structure of 9/7/9-double quantum dots and reveal an experimental ...
We have determined the dependence of the interaction energy, charge distribution, |HOMO–LUMO| gap and charge transfer, on distance. The system is found to be most stable at an interaction distance of ∼14 Å, for system charge between −1 and −4 a.u. Charge is shared equally...
An interesting relationship was also found between the symmetry and the homo-and heteromorphism of the LUMO elements with the HOMO-LUMO gaps, suggesting a pattern of continuity and wavefunction-symmetry across the LUMO orbitals of the 4n/4n + 2 systems to be a key-element determining the ...
Molecules with exceptionally small HOMO-LUMO Gaps. Angew. Chem. Int. Ed. 2005, 44, 5370-5373.Perepichka, D. F.; Bryce, M. R. Molecules with exceptionally small HOMO-LUMO gaps. Angew. Chem. Int. Ed. 2005, 44, 5370-5373.Perepichka DF, Bryce MR (2005) Molecules with exceptionally ...
摘要: Extrapolation of HOMO−LUMO gaps for π-conjugated oligomers at the B3LYP/6-31G(d) level of theory predict accurately (within 0.1−0.2 eV) the band gaps of conjugated polymers only when long (at least 20-mer) π-conjugated oligomers are used for the extrapolation....
Amide-Linked Heterobi- and Heterotermetallocenes with Very Low HOMO–LUMO Gapsdoi:10.1021/om201007gAmerican Chemical SocietyHannah HuesmannChristoph FrsterDaniel SieblerTeuta GasiKatja Heinze