✦ LIBER ✦

Theoretical study on dependency of conductivity on structure of the proton- and electron-coupled system

✍ Scribed by Y. Shigeta; H. Nagao; J. Toyoda; Y. Morita; K. Nakasuji; Y. Yoshioka; K. Yamaguchi

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 252 KB
Volume: 80
Category: Article
ISSN: 0020-7608
DOI: 10.1002/1097-461x(2000)80:4/5<882::aid-qua38>3.0.co;2-w

No coin nor oath required. For personal study only.

✦ Synopsis

We investigate singly ordered phases of the charge density wave (CDW), spin density wave (SDW), and singlet superconductivity (SSC) for a pseudo one-dimensional proton and electron transfer (PET) system of the quinhydrone crystal by means of the two-band model. We perform band structure calculations of model systems, which are (i) the quinone and the p-hydroquinone model and (ii) the two semiquinones model. It is found that model (i) exhibits a nonmagnetic insulator and model (ii) manifests the SDW insulator at low temperature. Next, the conductive properties of model polymers including the deoxyribonucleic (DNA) base pairs (iii) A-T and (iv) G-C are investigated. We find that these model polymers also exhibit the SDW insulator, and the double-proton transfer reaction in the base pairs decreases the transition temperature, which is, however, much higher than room temperature.

📜 SIMILAR VOLUMES

Theoretical studies on the structure and

Theoretical studies on the structure and electronic properties of aryl sulfides and sulfones

✍ John O. Morley 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 297 KB 👁 2 views

Molecular orbital calculations are reported on the structure and electronic properties of diphenyl sulfide using both semiempirical and ab initio methods. Neither the MNDO nor AM1 methods give satisfactory structures, but better results are obtained with the PM3 method. At the ab initio level, the 4

Theoretical study on the structures and

Theoretical study on the structures and electronic spectra of C120On (n=1,2)

✍ WeiQuan Tian; AiMin Ren; JiKang Feng; JingFu Guo; ChiaChung Sun 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 449 KB 👁 2 views

Theoretical studies on the structures an

Theoretical studies on the structures and electronic spectra of C70CH2

✍ Qiwen Teng; Xuezhuang Zhao; Zun-Sheng Cai; Au Chin Tang 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 174 KB 👁 2 views

Intermediate neglect of differential overlap INDO calculations were used to study the structure of C CH . It was found that the CH group is mainly added to the C ᎏC 70 2 2 I II Ž . C represents the first kind of carbon atom and so on or the C ᎏC bond in C and I III III 70 a cyclopropane feature with

Theoretical studies on the structure and

Theoretical studies on the structure and electronic spectra of some isomeric fullerene derivatives C60On (n=2, 3)

✍ Jikang Feng; Aimin Ren; Weiquan Tian; Maofa Ge; Zhiru Li; Chiachung Sun; Xuehe Z 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 465 KB 👁 2 views

Possible isomers of Buckminsterfullerene derivatives C O and C O 60 2 60 3 are studied with the semiempirical quantum mechanical INDO method. The C O 60 2 isomer of C symmetry, where the epoxy oxygen atoms are on the 6᎐6 bond of a s hexagon, is found most stable. The C O isomer of C symmetry with a

Studies on the electronic structure and

Studies on the electronic structure and chemical bond of urea–nitrate

✍ Tian-Lang Chen; Shen-Xiu Xiao; Ping Li 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 103 KB 👁 2 views

It is well known that urea᎐nitrate UN is a white solid complex Ž . prepared by urea with nitric acid, which is thus usually written as U и HNO , U᎐ ᎐urea . ## 3 Now it has widely been applied to fertilizer manufacture, chemical washing, petroleum opening, and other fields in industry because of i

Theoretical study on the structures and

Theoretical study on the structures and electron spectra of C60M12 (M=Li, Na, Be)

✍ Auchin Tang; Zhenfeng Shang; Qiwen Teng; Yinming Pan; Zunsheng Cai; Xuezhuang Zh 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 146 KB 👁 1 views

Intermediate neglect of differential overlap INDO method was used to Ž . study the structures and the electronic spectra of C M M s Li, Na, Be . The 60 12 Ž . calculations indicate that in the minimal energy configuration of C M M s Li, Na 60 12 the C cage still retains I symmetry and the 12 Li or N