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Hybridization of Atomic Orbitals II03:35

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The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...
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To determine the electron configuration for any particular atom, we can build the structures in the order of atomic numbers. Beginning with hydrogen, and continuing across the periods of the periodic table, we add one proton at a time to the nucleus and one electron to the proper subshell until we have described the electron configurations of all the elements. This procedure is called the aufbau principle, from the German word aufbau (“to build up”). Each added electron occupies the...
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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
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带有3p和4p元素的编德曼烯元素.

Pablo A Denis1, Jose A S Laranjeira2, Nicolas F Martins

  • 1Computational Nanotechnology, DETEMA, Facultad de Química, UDELAR, CC 1157, 11800, Montevideo, Uruguay. pablod@fq.edu.uy.

Journal of molecular modeling
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概括
此摘要是机器生成的。

与特定的3p和4p元素,如AlP和GaAs一起配合germanene,导致首选的配合剂安排. 这种受控的兴奋剂产生了新的germanene材料,具有可调节的电子特性,用于先进的电子设备.

关键词:
密度函数计算的密度函数计算德国人德国人德国人替代性兴奋剂是替代性兴奋剂.两维材料是二维材料.

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科学领域:

  • 材料科学 材料科学 材料科学
  • 凝聚物质物理学 凝聚物质物理学
  • 计算化学计算化学

背景情况:

  • 对先进电子材料的需求推动了对像germanene这样的二维 (2D) 材料的研究.
  • heteroatom 兴奋剂是一种调整germanene电子性能的策略,但实现可重复的兴奋剂安排是具有挑战性的.
  • 科多平提供了一种潜在的解决方案,以控制剂的放置,并了解他们的行为在德国.

研究的目的:

  • 为了研究在codoped germanene系统中的剂排列偏好.
  • 为了探索与特定的3p和4p元素配合的germanene的电子特性.
  • 评估这些密封材料对于电子应用的适用性.

主要方法:

  • 用第一原则计算来研究21个编的德曼烯系统.
  • 计算使用了M06-L和HSE06方法,在周期边界条件下使用6-31G*基数组.
  • B3LYP-D3的定期计算也使用Crystal17进行了全面分析.

主要成果:

  • 包括AlP,AlS,GaP,GaS,GaAs和GaSe在内的特定的codopedgermanene系统,表现出dopants占据定义格子位置的倾向.
  • 发现,在AlP,AlS,GaP,GaS,GaAs和GaSe编的germanene中,兴奋剂的"正体"处置更受青.
  • 这些密封材料具有独特的电子特性,适合开发新的基于germanene的电子元件.

结论:

  • 配合剂提供了一种可行的方法来控制德曼烯中的多剂排列,克服了单一多剂放置的挑战.
  • 确定了具有首选剂安排的合基烯系统,对下一代电子材料显示出有前途.
  • 对这些材料的进一步研究可以加速先进电子设备的开发.