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Volumn 131, Issue 29, 2009, Pages 9995-10002

Hydrogen-bonding-assisted self-doping in tetrathiafulvalene (TTF) conductor

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO PERIODIC CALCULATIONS; AC CONDUCTIVITY; CARBOXYLATE IONS; CARRIER GENERATION; CLOSED SHELLS; CLUSTER MODELS; ELECTRON CONDUCTION; ENERGY LEVEL; H NMR SPECTRA; HYDROGEN BONDING INTERACTIONS; HYDROGEN BONDING NETWORK; HYDROGEN BONDINGS; ISOTOPE EFFECT; LOW TEMPERATURES; MOLECULAR ORBITAL CALCULATIONS; ORBITAL CHARACTERISTICS; RADICAL SPECIES; SALT FORMATION; SELF-DOPED; SELF-DOPING; SEMICONDUCTING BEHAVIOR; SINGLY OCCUPIED MOLECULAR ORBITALS; SUPRAMOLECULAR ARRAYS; TETRATHIAFULVALENE; X-RAY CRYSTALLOGRAPHIC STRUCTURES;

EID: 67651202085     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja809425b     Document Type: Article
Times cited : (76)

References (72)
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    • +, was replaced by a hydrogen atom to subtract the effect of the electrostatic hydrogen-bonding interaction. Only the positions of newly-introduced hydrogen atoms were optimized with RHF/3-21G*, and single point calculation was carried out with UHF/6-31G*, assuming a radical cation (S = 1/2, charge = +1). C1 symmetry was adopted in this calculation.
    • +, was replaced by a hydrogen atom to subtract the effect of the electrostatic hydrogen-bonding interaction. Only the positions of newly-introduced hydrogen atoms were optimized with RHF/3-21G*, and single point calculation was carried out with UHF/6-31G*, assuming a radical cation (S = 1/2, charge = +1). C1 symmetry was adopted in this calculation.
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    • The lowered LUMO is also produced using the positively charged tetrameric model (see Figure 4b).
    • The lowered LUMO is also produced using the positively charged tetrameric model (see Figure 4b).
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    • In the PBC calculation, non-degenerate alpha- and beta-orbitals are observed near the highest occupied energy level. Although the limitation of one-electron approximation of the periodic UHF method with spin-only correlation is mentioned in the calculations of transition metal oxides,32a particularly in this calculation, the energetic relationship between the PBC-SOMO and split alpha- and beta-orbitals strongly implies an electron-correlation effect among these three orbitals attributed to CI (so-called nondynamical electron correlation effect).26
    • 26


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.