Abstract
We present first principle total energy calculation to investigate the structural and electronic properties of homo and hetro Pt dimers on Ge(001)‐(2×1) surface. From total energy calculations we calculated dimer bond lengths, buckling angles and formation energy for hetro and homo Pt dimers on Ge(001) surface. Starting with symmetric dimerization of surface atoms, on optimization, the structure goes over to asymmetric(buckled) dimerization. In the second case after optimization of buckled hetro Pt dimerized surface we found that buckled hetro Pt dimers tend to move towards the symmetric hetro dimer configurations. We further calculated the electronic projected density of states of Ge‐Ge dimer as well as homo and hetro Pt dimers with reference to bulk Ge and Pt to see the change in semiconducting behavior on dimerization. By comparing the PDOS of symmetric and buckled Ge‐Ge dimer with bulk Ge, we found metallic DOS peaks due to Ge dimers in the bulk fermi region. Pt behaves differently on the Ge(001) surface as compared to its bulk behavior.
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