Abstract
Theoretical calculations for the closed‐shell ground state of small GaxAsy clusters (x=y; x=2–4) are carried out at the self‐consistent field (SCF) Hartree–Fock level of theory, using analytic energy gradients for rapid geometry optimization. In addition, for Ga2As2, the SCF results are compared with theoretical predictions obtained at the coupled cluster level of theory including all single, double and perturbative triple excitations, CCSD(T). The equilibrium structures for Ga2As2, Ga3As3, and Ga4As4 are found to be of D2h, C1, and Ci symmetry, respectively. The cluster binding energies with respect to GaAs dimers (3Σ−) and Ga(2P)+As(4S) atoms are also obtained.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
