Structures and energetics of BenCn (n=1–5) and Be2nCn (n=1–4) clusters

The Influence of Carbon Doping on the Structures, Properties, and Stability of Beryllium Clusters

“…The ground‐state geometry of Be 2 C is an isosceles triangle with C 2 v symmetry, which can be obtained by doping Be 2 or by substituting a Be atom of Be 3 with a C atom. Notably, Koch et al and Fioressi et al reported the same result as ours, whereas Ghouri et al designated a triplet isomer as the most stable Be 2 C structure. We also obtained the triplet isomer of Be 2 C, only it lies 0.317 eV above that shown in Figure .…”

“…From Table , the bond length of Be 2 is 2.501 Å at the B3PW91 level, which is consistent with the corresponding experimental result ( r = 2.470 Å), and previously reported theoretical data (2.44 Å and 2.45 Å). The bond length of BeC is 1.669 Å at the same level, which also agrees well with reported theoretical results (1.670 Å, 1.673 Å, and 1.666 Å). Besides, the B3PW91 method yields almost the same Be–C bond length as with the CCSD(T) and QCISD(T) data, and it performs better than MP2 and M062X in predicting the Be–Be bond length when the CCSD(T) and QCISD(T) results are taken as references.…”

“…Patrick et al have reported the structural dependence of the C n Be m ( n = 1–3, m = 1–5) clusters on the number of Be atoms. Koch et al studied various structural isomers of Be 2 C, BeC 2 , and Be 2 C 2 , and attributed the stability of the nonlinear isomers to the charge transfer from Be to C. Ghouri et al highlighted the planar structures of Be n C m ( n = 1, 2, …, to 10; m = 1, 2, …, to 11 – n ) clusters and examined their stability at the B3PW91/6‐31+G(d) level. However, as far as we know, the lowest‐energy structures of the carbon‐doped Be n clusters have not yet been revealed.…”

DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters.

“…To the best of our knowledge, there are not studies on these particular structures. Moreover, this expansion of our aforementioned examinations of beryllium clusters may identify trends in cluster progression, bonding and stability of the clusters formed by elements of the carbon group with beryllium.…”

“…The present study is grounded in previous examinations of clusters of beryllium with other elements of group IVA (Si, C, and Ge) and driven by the need to understand stability, bonding and structure in Be−Sn clusters per sé and in comparison to the corresponding silicides, carbides, and germanides. The combination of beryllium and tin is relatively scarce in chemistry.…”