Ab-initio DFT study on the mechanism of the electron conductivity of molecular devices composed of indium atoms and CO carbonyl compounds

A DFT and direct MO dynamics study on the structures and electronic states of phenyl-capped terthiophene

“…We elucidated mechanism of electron and hole conductivities in the molecular devices, such as polyvinylbiphenyl (PVB) [13], poly silanes [14,15], and organic-inorganic molecular devices [17,18]. In particular, the origin of the electron conductivity was elucidated on the basis of theoretical results.…”

“…In previous works [13][14][15][16][17][18], we have investigated theoretically organic semi-conductors and molecular devices using DFT, ab initio MO, and direct ab initio dynamics methods. We elucidated mechanism of electron and hole conductivities in the molecular devices, such as polyvinylbiphenyl (PVB) [13], poly silanes [14,15], and organic-inorganic molecular devices [17,18].…”

The electronic structures of all trans form of permethyl-oligosilane radical cation with longer chain: A density functional theory study

“…All hybrid DFT calculations were carried out using GAUSSIAN 03 program package [25]. Note that this level of theory gives reasonable features for several molecular device systems [26][27][28][29].…”

Electronic structures of one-dimensional poly-fused selenophene radical cations: density functional theory study

“…To check the level of theory used in the calculations of the excitation energies, SAC-CI calculations were carried out for n = 1-4. Note that these levels of theory give reasonable features for several molecular device systems [13][14][15][16][17][19][20][21][22].…”