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首页> 外文会议>International Conference on Self-Formation Theory and Applications; 20031126-20031128; Vilnius; LT >Quantum Mechanical Design of Molecular Computers Elements Suitable for Self-Assembling to Quantum Computing Living Systems
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Quantum Mechanical Design of Molecular Computers Elements Suitable for Self-Assembling to Quantum Computing Living Systems

机译：适用于自组装到量子计算生物系统的分子计算机元件的量子力学设计

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摘要

There are presented logic gates of molecular electronics digital computers. Maximal length of these molecular electronics digital logic gates are no more than four nanometers and maximal width 2.5 nm. The results of light induced internal molecular motions in azo-dyes molecules have been used for the design of light driven logically controlled (OR, AND) molecular machines composed from organic photoactive electron donor dithieno[3,2-b:2',3'-d]thiophene and ferrocene molecules, electron accepting tetracyano-indane molecule, and moving azo-benzene molecular fragment. Density functional theory (DFT) B3PW91/6-311G model calculations were performed for the geometry optimization of these molecular electronics logical gates. Applied DFT time dependent (DFT-TD/B3PW91) method and our visualization program give absorption spectra of designed molecular gates and show from which fragments electrons are hopping in various excited states. Quantum mechanical investigations of proton Nuclear Magnetic Resonance (NMR) values of Cu, Co, Zn, Mn and Fe biliverdin derivatives and their dimers using ab initio Hartree-Fock (HF) and DFT methods indicate that these modified derivatives should generate from one to twelve Quantum Bits (QuBits). The chemical shifts are obtained as the difference of the values of the tetramethylsilane (Si(CH_3)_4) molecule Gauge-Independent Atomic Orbital (GIAO) nuclear magnetic shielding tensor on the hydrogen atoms and that of the magnetically active molecules. There are designed several single supermolecule and supramolecular devices containing molecular electronics digital logic gates, photoactive molecular machines and elements of molecular NMR quantum computers that allowed to design several supramolecular Control NOT NMR quantum computing gates. Self-assembling simulations of these molecular quantum computing gates induced idea of self-assembled molecular quantum supercomputer and molecular quantum computing life.
机译：提出了分子电子数字计算机的逻辑门。这些分子电子数字逻辑门的最大长度不超过4纳米，最大宽度不超过2.5 nm。偶氮染料分子中光诱导的内部分子运动的结果已用于设计由有机光敏电子供体二硫杂诺[3,2-b：2'，3'组成的光驱动逻辑控制（OR，AND）分子机器-d]噻吩和二茂铁分子，电子接受四氰基-茚满分子和移动的偶氮-苯分子片段。进行了密度泛函理论（DFT）B3PW91 / 6-311G模型计算，以优化这些分子电子逻辑门的几何形状。所应用的DFT时间依赖性（DFT-TD / B3PW91）方法和我们的可视化程序给出了设计的分子门的吸收光谱，并显示了电子在各种激发态下从哪个片段跳跃。使用从头算Hartree-Fock（HF）和DFT方法对Cu，Co，Zn，Mn和Fe biliverdin衍生物及其二聚体的质子核磁共振（NMR）值进行量子力学研究表明，这些修饰的衍生物应产生1至12量子位（QuBits）。化学位移是通过四甲基硅烷（Si（CH_3）_4）分子与氢原子上的标尺无关原子轨道（GIAO）核磁屏蔽张量和磁活性分子的值之差获得的。设计了几种单个的超分子和超分子器件，其中包含分子电子数字逻辑门，光敏分子机器和分子NMR量子计算机的元件，这些器件允许设计多个超分子控制NOT NMR量子计算门。这些分子量子计算门的自组装模拟引发了自组装分子量子超级计算机和分子量子计算寿命的想法。

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