Organo-Zintl-based superatoms: [Ge9(CHO)3] and [Ge9(CHO)]

Reddy, G. Naaresh; Jena, Puru; Giri, Santanab

doi:10.1016/j.cplett.2017.08.056

Organo-Zintl-based superatoms: [Ge₉(CHO)₃] and [Ge₉(CHO)]

Journal Article · Thu Aug 31 00:00:00 EDT 2017 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2017.08.056· OSTI ID:1463296

Reddy, G. Naaresh ^[1]; Jena, Puru ^[2]; ^[1]

National Institute of Technology, Rourkela (India)
Virginia Commonwealth University, Richmond, VA (United States)

A systematic study, based on density functional theory and different hybrid functionals for exchange-correlation potential, shows that the electron affinities of organo-zintl clusters [Ge₉(R)_n] [R = CHO; n = 1, 3] are close to that of chlorine (3.6 eV) and iodine (3.0 eV). A detailed study of the molecular orbitals of these complexes, when compared to those of Al₁₃^-, Cl^- and I^-, confirm that they behave as superatoms, mimicking the chemistry of halogens. Here this study expands the scope of superatoms by including a new class of pseudo-halogens based on ligated organo-Zintl ions.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory, Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Virginia Commonwealth University, Richmond, VA (United States)

Sponsoring Organization:: Government of India; USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC02-05CH11231; FG02-96ER45579

OSTI ID:: 1463296

Alternate ID(s):: OSTI ID: 1564529
OSTI ID: 22909646

Journal Information:: Chemical Physics Letters, Journal Name: Chemical Physics Letters Journal Issue: C Vol. 686; ISSN 0009-2614

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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