The elements of Flatland: Hartree-Fock atomic ground states in two dimensions for Z = 1–24 |
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Authors: | Pekka Pyykk Yongfang Zhao |
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Institution: | Pekka Pyykkö,Yongfang Zhao |
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Abstract: | The Hartree–Fock problem in two dimensions (2D) has been solved for 1 ≤ Z ≤ 24 using a Gaussian basis and assuming r?1 Coulomb interactions. The order of occupation of the one-electron states is like in the 3D case. The 1s shell is found to be particularly small and strongly bound, making the 2D hydrogen a “superhalogen” and the 2D He a “superinert gas.” In contrast to 3D, 4s13d2 and 4s23d3 configurations are preferred for the 2D “Sc” and “Cu,” respectively. The six first 2D atoms have stronger and the later ones weaker valence-bonding energies than do their 3D analogs. It is noted that the 2D Dirac energy expression for a hydrogenlike atom for mj = l + 1/2 agrees with the 3D Klein–Gordon one. |
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