The effect of stretching or buckling behavior on the charge distribution of C, Si, P and S single atom chains

Abstract

We used the semi-empirical quantum calculations to simulate the structural evolution of the isolated one-dimensional linear atomic chains of C, Si, S and P in the process of stretching and compression. The effects of stretching or buckling behavior on the charge distribution of C, Si, P and S single atom chains were studied. Our results show that the C and Si atomic chains tend to form stable linear structures, in which the charges are odd-evenly oscillated. For the first time we theoretically predict that S and P atoms can form stable curved chain structures. At the beginning of the elastic compression range, the linear atom chains of C and Si have a metastable transition state, that is, there is a bending point at which the chain's binding energy suddenly reduces a little then increases with further compression. The charges in the chains are locally uneven and symmetrically distributed, and the number of charges fluctuates in the chains. The charge gain or loss of each C or Si atom is stable during compression, while change slightly during stretching.

Charge inhomogeneity of carbon

“…In the one-dimensional atomic chains, the charge along someone chain is obvious different [2]. In general, charges are left-right symmetrically distributed about the center of the atomic chain and are alternatively distributed with positive and negative charges in figure 2(a).…”

“…Owing to sp n hybridization of carbon atoms, the different low dimension carbon allotropes are formed, which constitute a carbon material family: zero-dimensional cluster and fullerene, one-dimensional atomic chain and carbon nanotubes, two-dimensional graphene and three-dimensional graphite, diamond, or other high pressure phases. Their structural stability, mechanical, optical and electronical properties [1][2][3][4][5] have been extensively investigated in recent decades. At present, constructing nanoelectronic devices becomes a focus of research by using low-dimensional carbon materials (e.g.…”